Geometry & MOs

Info

ID:	83234
PubChem CID:	49857326
Reduced:	NOC9H9 (2)
Stoich.:	ABC9D9 (2)
Weight, g/mol:	427.175673
ΔH_f, kcal/mol:	0.07
Dipole, Da:	2.84
IP(EA), eV:	-8.69(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1=CC=C(C=C1)C#CC2=CC=CC=N2

DOS

IR

Vibrations