3-[4-Amino-1-[(3R)-1-Prop-2-Enoyl-3-Piperidyl]Pyrazolo[3,4-D]Pyrimidine-5,7-Diium-3A-Id-3-Yl]-N-(3-Tert-Butylphenyl)Benzamide

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Properties Simple | Detailed

Formula C30H35N7O2
IUPAC Name 3-[4-amino-1-[(3r)-1-prop-2-enoyl-3-piperidyl]pyrazolo[3,4-d]pyrimidine-5,7-diium-3a-id-3-yl]-n-(3-tert-butylphenyl)benzamide
Molecular Mass 525.645 g·mol−1
Heat of Formation 118.1 ± 16.7 kJ·mol−1
Dipole Moment 7.84 ± 1.08 D
Volume 637.29 Å 3
Surface Area 537.96 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy 2.09 ± eV
Point Group Symmetry C1
InChIKey VDAWUEWPUUQYHI-HSZRJFAPSA-O
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