Geometry & MOs

Info

ID:	65625
PubChem CID:	46386689
Reduced:	ON5C28H31 (1)
Stoich.:	AB5C28D31 (1)
Weight, g/mol:	431.268511
ΔH_f, kcal/mol:	40.09
Dipole, Da:	7.38
IP(EA), eV:	-8.44(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

azepan-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1NC(=O)C2=NC3=C(C(=C(N3C4=CC=CC=C4)C)C)C(=N2)N5CCCCC5

DOS

IR

Vibrations