Geometry & MOs

Info

ID:	219390
PubChem CID:	85148351
Reduced:	SN2O2H26C30 (1)
Stoich.:	AB2C2D26E30 (1)
Weight, g/mol:	482.257629
ΔH_f, kcal/mol:	48.97
Dipole, Da:	6.11
IP(EA), eV:	-8.41(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[4-[(5-ethylpyrazolidin-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N=CC2C(NC(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations