N-[3-(4,5'-Bipyrimidin-2-Ylamino)-4-Methylphenyl]-4-{[(3S)-3-(Dimethylamino)-1-Pyrrolidinyl]Methyl}-3-(Trifluoromethyl)Benzamide

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Properties Simple | Detailed

Formula C20H39F3N8O
IUPAC Name (z)-[(e)-3-amino-1-methyl-but-2-enylidene]-[4-[[(1s,3s)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]ammonium; ammonia
Molecular Mass 464.572 g·mol−1
Heat of Formation -291.0 ± 16.7 kJ·mol−1
Dipole Moment 6.73 ± 1.08 D
Volume 664.45 Å 3
Surface Area 570.04 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy 1.61 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[(3s)-3-dimethylamino-1-pyrrolidinyl]methyl]-n-[4-methyl-3-[[4-(5-pyrimidinyl)-2-pyrimidinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
  • 4-[[(3s)-3-dimethylaminopyrrolidin-1-yl]methyl]-n-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
InChIKey ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
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