1-[4-(4-Chlorobenzyl)-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)-4-Piperidinyl]Methanamine

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Properties Simple | Detailed

Formula C19H22ClN5
IUPAC Name [4-[(4-chlorophenyl)methyl]-1-pyrrolo[2,3-d]pyrimidin-7-ium-3-id-4-yl-4-piperidyl]methanamine
Molecular Mass 355.864 g·mol−1
Heat of Formation 260.5 ± 16.7 kJ·mol−1
Dipole Moment 3.34 ± 1.08 D
Volume 420.12 Å 3
Surface Area 356.99 Å 2
HOMO Energy -8.45 ± 0.55 eV
LUMO Energy -0.31 ± eV
Point Group Symmetry C1
Synonyms
  • [4-(4-chlorobenzyl)-1-(7h-pyrrolo[3,2-e]pyrimidin-4-yl)-4-piperidyl]methylamine
  • [4-[(4-chlorophenyl)methyl]-1-(7h-pyrrolo[3,2-e]pyrimidin-4-yl)-4-piperidinyl]methanamine
  • [4-[(4-chlorophenyl)methyl]-1-(7h-pyrrolo[3,2-e]pyrimidin-4-yl)-4-piperidyl]methanamine
InChIKey KCWPSUKJCKZEAO-UHFFFAOYSA-N
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Elements H C Cl N