Crystal structure of idelalisib tert-butanol monosolvate dihydrate

In the title structure, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-yl­amino)­prop­yl]quinazolin-4(3H)-one (= idelalisib) tert-butanol monosolvate dihydrate, C(22)H(18)FN(7)O·C(4)H(10)O·2H(2)O, the idelalisib mol­ecule displays planar quinazoline and purine systems which are nearly perpendicular to one...

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Autores principales: Nerdinger, Sven, Stefinovic, Marijan, Richter, Frank, Olma, Jacek, Brysz, Michal, Walker, Tracy, Kahlenberg, Volker, Gelbrich, Thomas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6399699/
https://www.ncbi.nlm.nih.gov/pubmed/30867961
http://dx.doi.org/10.1107/S2056989019002743
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author Nerdinger, Sven
Stefinovic, Marijan
Richter, Frank
Olma, Jacek
Brysz, Michal
Walker, Tracy
Kahlenberg, Volker
Gelbrich, Thomas
author_facet Nerdinger, Sven
Stefinovic, Marijan
Richter, Frank
Olma, Jacek
Brysz, Michal
Walker, Tracy
Kahlenberg, Volker
Gelbrich, Thomas
author_sort Nerdinger, Sven
collection PubMed
description In the title structure, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-yl­amino)­prop­yl]quinazolin-4(3H)-one (= idelalisib) tert-butanol monosolvate dihydrate, C(22)H(18)FN(7)O·C(4)H(10)O·2H(2)O, the idelalisib mol­ecule displays planar quinazoline and purine systems which are nearly perpendicular to one another. Seven distinct hydrogen-bonding inter­actions link the idelalisib, t-BuOH and water mol­ecules 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(2).6(2))(3.4.5(2).6(4).7(2))(3.5.6)(5).
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spelling pubmed-63996992019-03-13 Crystal structure of idelalisib tert-butanol monosolvate dihydrate Nerdinger, Sven Stefinovic, Marijan Richter, Frank Olma, Jacek Brysz, Michal Walker, Tracy Kahlenberg, Volker Gelbrich, Thomas Acta Crystallogr E Crystallogr Commun Research Communications In the title structure, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-yl­amino)­prop­yl]quinazolin-4(3H)-one (= idelalisib) tert-butanol monosolvate dihydrate, C(22)H(18)FN(7)O·C(4)H(10)O·2H(2)O, the idelalisib mol­ecule displays planar quinazoline and purine systems which are nearly perpendicular to one another. Seven distinct hydrogen-bonding inter­actions link the idelalisib, t-BuOH and water mol­ecules 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(2).6(2))(3.4.5(2).6(4).7(2))(3.5.6)(5). International Union of Crystallography 2019-02-28 /pmc/articles/PMC6399699/ /pubmed/30867961 http://dx.doi.org/10.1107/S2056989019002743 Text en © Nerdinger et al. 2019 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Nerdinger, Sven
Stefinovic, Marijan
Richter, Frank
Olma, Jacek
Brysz, Michal
Walker, Tracy
Kahlenberg, Volker
Gelbrich, Thomas
Crystal structure of idelalisib tert-butanol monosolvate dihydrate
title Crystal structure of idelalisib tert-butanol monosolvate dihydrate
title_full Crystal structure of idelalisib tert-butanol monosolvate dihydrate
title_fullStr Crystal structure of idelalisib tert-butanol monosolvate dihydrate
title_full_unstemmed Crystal structure of idelalisib tert-butanol monosolvate dihydrate
title_short Crystal structure of idelalisib tert-butanol monosolvate dihydrate
title_sort crystal structure of idelalisib tert-butanol monosolvate dihydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6399699/
https://www.ncbi.nlm.nih.gov/pubmed/30867961
http://dx.doi.org/10.1107/S2056989019002743
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