Geometry & MOs

Info

ID:	447554
PubChem CID:	135283821
Reduced:	ClO2N3H8C13 (1)
Stoich.:	AB2C3D8E13 (1)
Weight, g/mol:	413.232794
ΔH_f, kcal/mol:	18.3
Dipole, Da:	4.65
IP(EA), eV:	-8.92(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)C3=C4C=CNC4=NC(=N3)Cl

DOS

IR

Vibrations