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Crystal structure of idelalisib tert-butanol monosolvate dihydrate.

ABSTRACT: In the title structure, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-yl-amino)-prop-yl]quinazolin-4(3H)-one (= idelalisib) tert-butanol monosolvate dihydrate, C₂₂H₁₈FN₇O·C₄H₁₀O·2H₂O, the idelalisib mol-ecule displays planar quinazoline and purine systems which are nearly perpendicular to one another. Seven distinct hydrogen-bonding inter-actions link the idelalisib, t-BuOH and water mol-ecules into a complex chain structure with the topology of a 2,3,4,5-connected 4-nodal net having the point symbol (3.4.5².6²)(3.4.5².6⁴.7²)(3.5.6)(5).

SUBMITTER: Nerdinger S

PROVIDER: S-EPMC6399699 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of idelalisib tert-butanol monosolvate dihydrate.

Nerdinger Sven S Stefinovic Marijan M Richter Frank F Olma Jacek J Brysz Michal M Walker Tracy T Kahlenberg Volker V Gelbrich Thomas T

Acta crystallographica. Section E, Crystallographic communications 20190228 Pt 3

In the title structure, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-yl-amino)-prop-yl]quinazolin-4(3H)-one (= idelalisib) tert-butanol monosolvate dihydrate, C22H18FN7O·C4H10O·2H2O, the idelalisib mol-ecule displays planar quinazoline and purine systems which are nearly perpendicular to one another. Seven distinct hydrogen-bonding inter-actions link the idelalisib, t-BuOH and water mol-ecules into a ...[more]

PMID: 30867961

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