Geometry & MOs

Info

ID:	80061
PubChem CID:	49832610
Reduced:	O3N5H13C18 (1)
Stoich.:	A3B5C13D18 (1)
Weight, g/mol:	602.21172
ΔH_f, kcal/mol:	-4.49
Dipole, Da:	8.54
IP(EA), eV:	-8.57(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-quinolin-7-ylpyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=O)N3C(=C(C(=O)N3)NC(=O)C4=CC=CC=N4)N2

DOS

IR

Vibrations