Geometry & MOs

Info

ID:	326264
PubChem CID:	126687252
Reduced:	ClFON7C21H27 (1)
Stoich.:	ABCD7E21F27 (1)
Weight, g/mol:	423.274659
ΔH_f, kcal/mol:	-31.99
Dipole, Da:	3.27
IP(EA), eV:	-8.29(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R,2R)-2-amino-2-[[5-ethyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]cyclohexyl]butanamide

Drug info:

PubChemData

Smile

CCCNC(=O)N[C@@H]1CCCC[C@H]1NC2=NC(=NC=C2F)C3=CNC4C3=CC(=CN4)Cl

DOS

IR

Vibrations