Geometry & MOs

Info

ID:	309235
PubChem CID:	126540868
Reduced:	ON3C15H15 (2)
Stoich.:	AB3C15D15 (2)
Weight, g/mol:	493.222623
ΔH_f, kcal/mol:	29.67
Dipole, Da:	4.96
IP(EA), eV:	-8.65(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-amino-7-(1-but-2-ynoylpyrrolidin-3-yl)-6-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-methylpyridin-2-yl)benzamide

Drug info:

PubChemData

Smile

CC#CC(=O)N1CCCC(C1)N2C(=C(C3=C(N=CN=C32)N)C4=CC=C(C=C4)C(=O)NC5=CC=CC(=C5)C)C

DOS

IR

Vibrations