In the title structure, 5-fluoro-3-phenyl-2-[(1)-1-(9-purin-6-yl-amino)-prop-yl]quinazolin-4(3)-one (= idelalisib) -butanol monosolvate dihydrate, CHFNO·CHO·2HO, 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, -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 (3.4.5.6)(3.4.5.6.7)(3.5.6)(5).
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6399699 | PMC |
| http://dx.doi.org/10.1107/S2056989019002743 | DOI Listing |
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Crystal structure of idelalisib -butanol monosolvate dihydrate.
Acta Crystallogr E Crystallogr Commun
March 2019
University of Innsbruck, Institute of Pharmacy, Innrain 52, 6020 Innsbruck, Austria.
In the title structure, 5-fluoro-3-phenyl-2-[(1)-1-(9-purin-6-yl-amino)-prop-yl]quinazolin-4(3)-one (= idelalisib) -butanol monosolvate dihydrate, CHFNO·CHO·2HO, 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, -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.
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