Geometry & MOs

Info

ID:	83235
PubChem CID:	49857329
Reduced:	O2N7H21C23 (1)
Stoich.:	A2B7C21D23 (1)
Weight, g/mol:	387.180758
ΔH_f, kcal/mol:	97.7
Dipole, Da:	6.15
IP(EA), eV:	-8.75(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCN(CC1=COC2=NC(=NC(=C12)N)N)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4

DOS

IR

Vibrations