4-[(4-Chlorophenyl)Amino]-2-{4-[(2Z)-2-(Hydroxyimino)Propanoyl]-1-Piperazinyl}-6-Isopropyl-5,6-Dihydro-7H-Pyrrolo[3,4-D]Pyrimidin-7-One

Molecule SVG Image

Properties Simple | Detailed

Formula C22H26ClN7O3
IUPAC Name 4-(4-chloroanilino)-2-[4-[(2z)-2-hydroxyiminopropanoyl]piperazin-1-yl]-6-isopropyl-5h-pyrrolo[3,4-d]pyrimidin-7-one
Molecular Mass 471.940 g·mol−1
Heat of Formation -112.9 ± 16.7 kJ·mol−1
Dipole Moment 6.87 ± 1.08 D
Volume 543.4 Å 3
Surface Area 458.99 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy 2.21 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(4-chlorophenyl)amino]-2-[4-[(2z)-2-hydroximinopropanoyl]piperazin-1-yl]-6-isopropyl-5h-pyrrolo[4,3-e]pyrimidin-7-one
  • 4-[(4-chlorophenyl)amino]-2-[4-[(2z)-2-hydroxyimino-1-oxopropyl]-1-piperazinyl]-6-isopropyl-5h-pyrrolo[4,3-e]pyrimidin-7-one
  • 4-[(4-chlorophenyl)amino]-2-[4-[(2z)-2-hydroxyiminopropanoyl]piperazin-1-yl]-6-isopropyl-5h-pyrrolo[4,3-e]pyrimidin-7-one
  • 4-[(4-chlorophenyl)amino]-2-[4-[(2z)-2-hydroxyiminopropanoyl]piperazin-1-yl]-6-propan-2-yl-5h-pyrrolo[4,3-e]pyrimidin-7-one
InChIKey OYOSXTKSOATNNB-VYYCAZPPSA-N
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