Geometry & MOs

Info

ID:	321939
PubChem CID:	126667419
Reduced:	F2O2N7C25H27 (1)
Stoich.:	A2B2C7D25E27 (1)
Weight, g/mol:	510.193943
ΔH_f, kcal/mol:	-33.96
Dipole, Da:	7.14
IP(EA), eV:	-8.37(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine

Drug info:

PubChemData

Smile

CN(C)C1CCN(CC1)C2=CC(=C(C=C2N)NC3=NC=CC(=N3)C4=NOC5=CC=CC=C54)OC(F)F

DOS

IR

Vibrations