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

Abstract

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 ¹H-NMR, ¹³C-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.

Keywords:

• Antitumor reagent
• crystal structure
• DFT
• synthesis

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by Guizhou Provincial Science and Technology Projects (Qian Ke He Ji Chu-ZK[2022] General 124), GZU (Guizhou University) Found for Newly Enrolled Talent ([2019]15), and GZU (Guizhou University) Found for Cultivation ([2019]65).