Geometry & MOs

Info

ID:	326265
PubChem CID:	126687254
Reduced:	ON7C23H33 (1)
Stoich.:	AB7C23D33 (1)
Weight, g/mol:	447.274659
ΔH_f, kcal/mol:	-0.2
Dipole, Da:	1.12
IP(EA), eV:	-8.57(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R,2R)-1-amino-2-[[5-ethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide

Drug info:

PubChemData

Smile

CCCC(=O)N[C@@H]1CCCC[C@@]1(N)NC2=C(CN=C(N2)C3=CNC4=C3C=CC=N4)CC

DOS

IR

Vibrations