N-(5-{[2-Fluoro-3-(Trifluoromethyl)Phenyl]Carbamoyl}-2-Methylphenyl)-4-Methoxy-2-{[4-(1-Piperazinyl)Phenyl]Amino}-5-Pyrimidinecarboxamide

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Properties Simple | Detailed

Formula C31H29F4N7O3
IUPAC Name n-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-4-methoxy-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
Molecular Mass 623.601 g·mol−1
Heat of Formation -857.5 ± 16.7 kJ·mol−1
Dipole Moment 11.34 ± 1.08 D
Volume 683.85 Å 3
Surface Area 605.32 Å 2
HOMO Energy -8.42 ± 0.55 eV
LUMO Energy 2.12 ± eV
Point Group Symmetry C1
Synonyms
  • n-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide
  • n-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-4-methoxy-2-[(4-piperazin-1-ylphenyl)amino]pyrimidine-5-carboxamide
  • n-[5-[[[2-fluoro-3-(trifluoromethyl)phenyl]amino]-oxomethyl]-2-methylphenyl]-4-methoxy-2-[[4-(1-piperazinyl)phenyl]amino]-5-pyrimidinecarboxamide
InChIKey RZSXAGWVTKQZAS-UHFFFAOYSA-N
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