2-{[3-(1,4-Diazepan-1-Yl)Phenyl]Amino}-4-[4-Methyl-2-(Methylamino)-1,3-Thiazol-5-Yl]-5-Pyrimidinecarbonitrile

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Formula C21H24N8S
IUPAC Name 2-[3-[(1r)-1,4-diazepan-1-yl]anilino]-4-[4-methyl-2-(methylamino)thiazol-5-yl]pyrimidine-5-carbonitrile
Molecular Mass 420.534 g·mol−1
Heat of Formation 507.9 ± 16.7 kJ·mol−1
Dipole Moment 3.36 ± 1.08 D
Volume 492.4 Å 3
Surface Area 416.5 Å 2
HOMO Energy -8.22 ± 0.55 eV
LUMO Energy 0.96 ± eV
Point Group Symmetry C1
InChIKey BKOYUSKBPMSUBK-UHFFFAOYSA-N
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Elements H C S N