Geometry & MOs

Info

ID:	83095
PubChem CID:	49857140
Reduced:	SO2N6H18C20 (1)
Stoich.:	AB2C6D18E20 (1)
Weight, g/mol:	405.137179
ΔH_f, kcal/mol:	27.66
Dipole, Da:	7.92
IP(EA), eV:	-8.54(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2,4-diamino-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]-N-(pyridin-3-ylmethyl)benzamide

Drug info:

PubChemData

Smile

CC1=C(C2=C(N1)NC(=NC2=O)N)SC3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4

DOS

IR

Vibrations