Geometry & MOs

Info

ID:	185426
PubChem CID:	77299068
Reduced:	FON2C11H11 (2)
Stoich.:	ABC2D11E11 (2)
Weight, g/mol:	391.212058
ΔH_f, kcal/mol:	-72.94
Dipole, Da:	0.86
IP(EA), eV:	-9.43(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[(2-aminocyclohexyl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidin-5-yl]ethanone

Drug info:

PubChemData

Smile

CC1=NC(=NC=C1OCC2(CC2C(=O)NC3=NC=C(C=C3)F)C4CC=C(C=C4)F)C

DOS

IR

Vibrations