Geometry & MOs

Info

ID:	321955
PubChem CID:	126667510
Reduced:	O3N8C24H28 (1)
Stoich.:	A3B8C24D28 (1)
Weight, g/mol:	474.212787
ΔH_f, kcal/mol:	78.79
Dipole, Da:	3.66
IP(EA), eV:	-8.63(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=C(C2=C1C=CC=N2)C3=NC(=NC=C3)NC4=CC(=C(C=C4OC)N(C)CCN(C)C)[N+](=O)[O-]

DOS

IR

Vibrations