Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-(2-Chloro-pyrimidin-4-yl)-N,2-di-methyl-2H-indazol-6-amine.

ABSTRACT: In the title compound, C(13)H(12)ClN(5), which is a derivative of the anti-tumor agent pazopanib {systematic name: 5-[[4-[(2,3-di-methyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methylbenzolsulfonamide}, the indazole and pyrim-idine fragments form a dihedral angle of 62.63?(5)°. In the crystal, pairs of mol-ecules related by twofold rotational symmetry are linked into dimers through ?-? inter-actions between the indazole ring systems [centroid-centroid distance = 3.720?(2)?Å]. Weak inter-molecular C-H?N hydrogen bonds further assemble these dimers into columns propagated in [001].

SUBMITTER: Qi HF

PROVIDER: S-EPMC3009102 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

N-(2-Chloro-pyrimidin-4-yl)-N,2-di-methyl-2H-indazol-6-amine.

Qi Hao-Fei HF Liu Bing-Ni BN Liu Mo M Liu Deng-Ke DK

Acta crystallographica. Section E, Structure reports online 20101030 Pt 11

In the title compound, C(13)H(12)ClN(5), which is a derivative of the anti-tumor agent pazopanib {systematic name: 5-[[4-[(2,3-di-methyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methylbenzolsulfonamide}, the indazole and pyrim-idine fragments form a dihedral angle of 62.63 (5)°. In the crystal, pairs of mol-ecules related by twofold rotational symmetry are linked into dimers through π-π inter-actions between the indazole ring systems [centroid-centroid distance = 3.720 (2) Å]. Weak in ...[more]

PMID: 21589123

Similar Datasets

N-(2-Chloro-pyrimidin-4-yl)-2-methyl-2H-indazol-6-amine methanol monosolvate.

Project description:In the title compound, C(12)H(10)ClN(5)·CH(3)OH, the indazole ring system and the pyrimidine ring make a dihedral angle of 23.86?(4)°. In the crystal, the components are linked by N-H?O and O-H?N hydrogen bonds into chains propagated in [010]. Inter-molecular ?-? inter-actions [centroid-centroid distances = 3.6404?(9), 3.6725?(9) and 3.4566?(9)?Å] between the rings of neighbouring chains also stabilize the crystal packing.

| S-EPMC3120303 | biostudies-literature

4-(4-Chloro-phen-yl)-6-(methyl-sulfan-yl)pyrimidin-2-amine.

Project description:In the title compound, C(11)H(10)ClN(3)S, the dihedral angle between the benzene and pyrimidine rings is 3.99?(4)°. In the crystal, inter-molecular N-H?N hydrogen bonds link the mol-ecules into ribbons of R(2) (2)(8) rings parallel to [100]. Weak C-H?S contacts connect adjacent ribbons into a two-dimensional undulating layer-like structure extending parallel to (110). The benzene and pyrimidine rings of adjacent mol-ecules have the offset face-to-face ?-? stacking inter-actions in a zigzag fashion along the c axis, with perpendicular ring distances of 3.463 and 3.639?Å, and a dihedral angle between the planes of 3.99?(2)°. The distance between the ring centroids is 4.420?(2)?Å.

| S-EPMC2977289 | biostudies-literature

Tris[2-(2H-indazol-2-yl)eth-yl]amine.

Project description:The title tertiary amine, C(27)H(27)N(7), a potential tripodal ligand for coordination chemistry, crystallizes with the central N atom located on a threefold axis of a trigonal cell. The gauche conformation of the N(amime)-CH(2)-CH(2)-N(indazole) chain [torsion angle = -64.2?(2)°] places the pendant 2H-indazole heterocycles surrounding the symmetry axis, affording a claw-like shaped mol-ecule. Two symmetry-related indazole planes in the mol-ecule make an acute angle of 60.39?(4)°. The lone pair of the tertiary N atom is located inside the cavity, and should thus be inactive (as a ligand). In the crystal, neither significant ?-? nor C-H?? inter-actions between molecules are found.

| S-EPMC3379441 | biostudies-other

Aqua-chlorido-(2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) chloride hydrate.

Project description:A copper(II) complex of the non-symmetric bidentate ligand 2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine (L1) is reported. The single-crystal X-ray structure of aqua-[aqua/chlorido-(0.49/0.51)](2-{[6-(di-methyl-amino)-pyrimidin-4-yl]sulfan-yl}pyrimidine-4,6-di-amine)-copper(II) 0.49-chloride 1.51-hydrate, [CuCl1.51(C10H13N7S)(H2O)1.49]Cl0.49·1.51H2O or [(L1)Cl1.51(H2O)1.49Cu]0.49Cl·1.51H2O, exhibits distorted square-pyramidal geometry around the metal centre, with disorder in the axial position, occupied by chloride or water. The six-membered metal-chelate ring is in a boat conformation, and short inter-molecular S⋯S inter-actions are observed. In addition to its capacity for bidentate metal coordination, the ligand has the ability to engage in further supra-molecular inter-actions as both a hydrogen-bond donor and acceptor, and multiple inter-actions with lattice solvent water mol-ecules are present in the reported structure.

| S-EPMC5730312 | biostudies-literature

(7-Chloro-2-oxo-2H-chromen-4-yl)methyl di-ethyl-carbamodi-thio-ate.

Project description:In the title compound, C15H16ClNO2S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.023?(2)?Å. In the crystal, C-H?O hydrogen bonds give R 2 (1)(7) motifs, which generate [100] chains. C-H?? and ?-? inter-actions between chromene moieties [shortest ring centroid-centroid distance = 3.6199?(13)?Å] consolidate the packing.

| S-EPMC3884430 | biostudies-literature

5-Chloro-N-[2-(1H-imidazol-4-yl)eth-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Project description:The title compound, C(12)H(13)ClN(6), was prepared by reaction of 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine with 2-(1H-imid-azol-4-yl)-N-methyl-ethanamine, and the X-ray study confirmed that chloro-substituent in six-membered ring was replaced in the reaction. The exocyclic N atom environment is approximately coplanar with the pyrrolo[2,3-d]pyrimidine [corresponding dihedral angle is 5.5?(1)°], whereas the mean plane of the N-C-C-C link connecting with the imidazolyl ring is almost exactly orthogonal to the plane of the bicyclic system [dihedral angle = 91.6?(2)°]. The imidazolyl plane itself, however, forms a relatively small dihedral angle of 20.8?(1)° with the pyrrolo[2,3-d]pyrimidine plane. There are two independent N-H?N hydrogen bonds in the structure, which link mol-ecules into layers parallel to (03).

| S-EPMC2980157 | biostudies-literature

Methyl 4-[(5-chloro-pyrimidin-2-yl)carbamo-yl]benzoate.

Project description:Mol-ecules of the title compound, C(13)H(10)ClN(3)O(3), form centrosymmetric dimers via inter-molecular N-H?N hydrogen bonds generating an R(2) (2)(8) motif. The dimers are further connected through an O?Cl-C halogen bond [O?Cl = 3.233?(1)?Å and O?Cl-C = 167.33?(1)°] into a chain along [110]. The secondary amide group adopts a cis conformation. Weak C-H?N hydrogen bonds among the methyl benzoate and pyrimidyl rings are also observed in the crystal structure.

| S-EPMC3212268 | biostudies-literature

4-Methyl-6-(piperidin-1-yl)pyrimidin-2-amine.

Project description:The title compound, C(10)H(16)N(4), crystalizes with two mol-ecules (A and B) in the asymmetric unit in which the dihedral angles between the piperidine and pyrimidine rings are 47.5?(1) and 10.3?(1)°. The four C atoms of the pyrimidine ring in one of the mol-ecules are disordered over two sets of sites with occupancy factors 0.508?(11):0.492?(11). In the crystal, the A mol-ecules are linked to one another through N-H?N hydrogen bonds, generating R(2) (2)(8) ring patterns and forming inversion dimers. These dimers are further connected on either side to a B molecule through pairs of N-H?N hydrogen bonds, resulting in a tetra-meric unit.

| S-EPMC3569258 | biostudies-literature

2-Chloro-6-methyl-pyrimidin-4-amine.

Project description:In the crystal structure of the title compound, C5H6ClN3, mol-ecules are linked by pairs of N-H?N hydrogen bonds, forming inversion dimers. These dimers are linked via N-H?N hydrogen bonds, forming a two-dimensional network lying parallel to (100). Inversion-related mol-ecules are also linked via a slipped ?-? inter-action, with a centroid-centroid distance of 3.5259?(11)?Å, a normal separation of 3.4365?(7)?Å and a slippage of 0.789?Å.

| S-EPMC3589031 | biostudies-other

(Di-methyl-phosphor-yl)methanaminium iodide-(di-methyl-phosphor-yl)methan-amine (1/1).

Project description:The asymmetric unit of the title structure, C3H11NOP(+)·I(-)·C3H10NOP, consists of one (di-methyl-phosphor-yl)methanamine (dpma) mol-ecule, one (di-methyl-phosphor-yl)methanaminium (dpmaH) ion and one iodide counter-anion. In the crystal, medium-strong to weak N-H?O and N-H?N hydrogen bonds connect dpmaH cations and dpma mol-ecules into strands along [001]. The iodide counter-anions form only very weak hydrogen bonds. The crystal used for the diffraction study was found to be an inversion twin with a ratio of 0.83?(2):0.17?(2). The title structure is isotypic to that of dpmaH[ClO4]·dpma [Buhl et al. (2013 ?). Crystals 3, 350-362].

| S-EPMC3793753 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data