Abstract：
A salt of vandetanib, namely, 4-({4-[(4-bromo-2-fluorophenyl)amino]-6-methoxyquinazolin-7-yl}methoxy)-1-methylpiperazin-1-ium 2-(butylamino)-4-phenoxy-6-sulfamoylbenzoate acetonitrile monosolvate, C22H25BrFN4O2+·C17H19N2O5S-·C2H3N, composed of kinase inhibitor vandetanib and sulfamyl diuretic bumetanide in a 1:1 molar ratio, is reported. There is proton transfer between the piperidine ring of vandetanib and the carboxyl group of bumetanide to form the salt. In the vandetanib cation, the arene and pyrimidine rings are not coplanar, their planes subtending a dihedral angle of 60.47 (14)°. The roles of the intermolecular interactions in the crystal packing were clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (40.5%), O...H/H...C (20.7%), C...H/ H...C (18.8%) and N...C/C...N (9.0%) contacts.
摘要：
Vandetanib的盐,即,4-({4-[(4-溴-2-氟苯基)氨基]-6-甲氧基喹唑啉-7-基}甲氧基)-1-甲基哌嗪-1-铵2-(丁基氨基)-4-苯氧基-6-氨磺酰基苯甲酸乙腈单溶剂化物，C22H25BrFN4O2+·C17H19N2O5S-·C2H3N,由1:1摩尔比的激酶抑制剂vandetanib和氨基磺胺利尿剂布美他尼组成，据报道。在vandetanib的哌啶环和布美坦的羧基之间存在质子转移以形成盐。在Vandetanib阳离子中，芳烃和嘧啶环不共面，它们的平面对着60.47(14)°的二面角。使用Hirshfeld表面分析阐明了分子间相互作用在晶体堆积中的作用，二维指纹图表明，对晶体堆积的最重要贡献来自H。.H（40.5%），O...H/H...C（20.7%），C...H/H...C（18.8%）和N。.C/C...N（9.0%）联系人。
