Kin001-111

Molecule SVG Image

Properties Simple | Detailed

Formula C21H41N9O3
IUPAC Name 1-[4-[4-[4-amino-3-[(e)-3-hydroxy-1-methyl-allyl]-3a,6-dihydropyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone; ammonia; hydrate
Molecular Mass 467.609 g·mol−1
Heat of Formation 45.6 ± 16.7 kJ·mol−1
Dipole Moment 6.95 ± 1.08 D
Volume 735.75 Å 3
Surface Area 620.56 Å 2
HOMO Energy -8.63 ± 0.55 eV
LUMO Energy 2.37 ± eV
Point Group Symmetry C1
Synonyms
  • l2g
  • n-[4-[1-[4-(4-acetyl-1-piperazinyl)cyclohexyl]-4-amino-3-pyrazolo[5,4-d]pyrimidinyl]-2-methoxyphenyl]-1-methyl-2-indolecarboxamide
  • n-[4-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-amino-pyrazolo[5,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]-1-methyl-indole-2-carboxamide
  • n-[4-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-aminopyrazolo[5,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
  • n-[4-[4-amino-1-[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]pyrazolo[5,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]-1-methyl-indole-2-carboxamide
InChIKey ZMNWFTYYYCSSTF-SOAUALDESA-N
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