5-[(5-Chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine Dihydrochloride Dihydrate

被引：0
|
作者：
Kozanecka-Okupnik, Weronika [1 ]
Wurst, Klaus [2 ]
Neuner, Sandro [2 ]
Nerdinger, Sven [3 ]
Gelbrich, Thomas [4 ]
机构：
[1] Selvita Serv Sp zoo, Selvita Grp, Bobrzynskiego 14, PL-30348 Krakow, Poland
[2] Univ Innsbruck, Inst Gen Theoret & Inorgan Chem, Innrain 80-82, A-6020 Innsbruck, Austria
[3] Sandoz GmbH, Biochemiestr 10, A-6250 Kundl, Austria
[4] Univ Innsbruck, Inst Pharm, Innrain 52c, A-6020 Innsbruck, Austria
来源：
MOLBANK | 2023年 / 2023卷 / 02期
关键词：
crystal structure; hydrate; hydrogen bonding; kinase inhibitor; pharmaceuticals;
D O I：
10.3390/M1673
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The dihydrochloride salt of pexidartinib was synthesized and the crystal structure of its dihydrate was determined from single crystal data. The asymmetric unit consists of one formula unit. In the pexidartinib molecule, the N atom of the central pyridine ring and the pyridine-N atom of the pyrrolopyridine group are both protonated. The pexidartinib molecule forms N-H & BULL;& BULL;& BULL;O and N-H & BULL;& BULL;& BULL;Cl interactions with neighboring water molecules and chloride ions, respectively. Water/chloride (O-H & BULL;& BULL;& BULL;Cl) and water/water (O-H & BULL;& BULL;& BULL;O) interactions are also observed. Collectively, these intermolecular interactions result in a complex H-bonded framework structure.
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页数：4
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