Geometry & MOs

Info

ID:	179230
PubChem CID:	76453514
Reduced:	OSCl2N6C18H18 (1)
Stoich.:	ABC2D6E18F18 (1)
Weight, g/mol:	370.24811
ΔH_f, kcal/mol:	25.35
Dipole, Da:	6.31
IP(EA), eV:	-9.03(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-methylcyclohexyl)amino]-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)CNC2=CC(=CC(=C2)Cl)Cl)NC3=C4C(=NC=N3)SC=N4

DOS

IR

Vibrations