Synthesis, crystal structure, DFT calculation and biological activity of 3-((4-chloro-6-((4-morpholinophenyl)amino)-1,3,5-triazin-2-yl)amino)-N-methylthiophene-2-carboxamide

1,3,5-Triazine derivatives have a wide range of biological and pharmaceutical activities. According to the extensive application of this compounds, 3-(4-chloro-6-(4-morpholinophenyl)amino)-1,3,5-triazin-2-yl)amino)-N-methylthiophene-2-formamide was synthesized and characterized by H-1-NMR, C-13-NMR, HRMS, FT-IR, and single crystal X-ray diffraction. Moreover, density functional theory (DFT) calculations of this compound were carried out at B3LYP/6-311 level. The result indicated that the crystal structure was orthorhombic crystal system. Moreover, the biological activity of this compound was evaluated as novel FAK inhibitor.

Automated summary

1,3,5-Triazine derivatives have a wide range of biological and pharmaceutical activities. In this study, a specific triazine derivative was synthesized and characterized, and its crystal structure and biological activity were investigated.