4-(4-{[(1R)-1-Phenylethyl]Amino}-7H-Pyrrolo[2,3-D]Pyrimidin-6-Yl)Phenol

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Properties Simple | Detailed

Formula C20H18N4O
IUPAC Name 4-[4-[[(1r)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-ium-6-ylium-6-yl]phenol
Molecular Mass 330.383 g·mol−1
Heat of Formation 212.6 ± 16.7 kJ·mol−1
Dipole Moment 4.48 ± 1.08 D
Volume 394.7 Å 3
Surface Area 357.46 Å 2
HOMO Energy -8.34 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[4-[[(1r)-1-phenylethyl]amino]-7h-pyrrolo[4,5-e]pyrimidin-6-yl]phenol
  • cgp-75166
  • pki-166
  • pki-75166
InChIKey XRYJULCDUUATMC-CYBMUJFWSA-N
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