Synthesis,Crystal, Computational Study and Biological Activity of N-(1-(2,4-Dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(N,N-dipropylsulfamoyl)benzamide

The title compound N-(1-(2,4-dichlorophenyl)-1 H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(N,N-dipropylsulfamoyl)benzamide was synthesized by the condensation of 4-(dipropylsulfamoyl)benzoic acid with 1-(2,4-dichlorophenyl)-1 H-pyrazolo[3,4-d]pyrimidin-4-amine. This intermediate was prepared from 5-amino-1-(2,4-dichlorophenyl)-1 H-pyrazole-4-carbonitrile by the condensation with triethyl orthoformate and then cyclisation with ammonium hydroxide solution in tetrahydrofuran at room temperature. The crystal structure of the title compound was determined. The optimized geometric bond lengths and bond angles obtained by using density functional theory(DFT) have been compared with X-ray diffraction values. In addition, the preliminary biological test showed that the compound possesses distinct effective inhibition on the proliferation of some cancer cell lines.