Geometry & MOs

Info

ID:	218227
PubChem CID:	85089057
Reduced:	N2S2O3C23H24 (1)
Stoich.:	A2B2C3D23E24 (1)
Weight, g/mol:	440.268845
ΔH_f, kcal/mol:	-20.88
Dipole, Da:	3.95
IP(EA), eV:	-8.49(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-N-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)NN=C(SCC2=CC=CC=C2)SCC3=CC=C(O3)C(=O)OC

DOS

IR

Vibrations