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

Abstract

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···O and N–H···Cl interactions with neighboring water molecules and chloride ions, respectively. Water/chloride (O–H···Cl) and water/water (O–H···O) interactions are also observed. Collectively, these intermolecular interactions result in a complex H-bonded framework structure.

Keywords

• crystal structure
• hydrate
• hydrogen bonding
• kinase inhibitor
• pharmaceuticals