Geometry & MOs

Info

ID:	331600
PubChem CID:	127249609
Reduced:	FO2N6C23H23 (1)
Stoich.:	AB2C6D23E23 (1)
Weight, g/mol:	448.222289
ΔH_f, kcal/mol:	-28.92
Dipole, Da:	3.83
IP(EA), eV:	-9.53(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-benzyl-4-methyl-2-[1-[2-(3-oxopiperazin-1-yl)acetyl]pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

Drug info:

PubChemData

Smile

CC1=C2CC(=O)N(C2=NC(=N1)C3CCN(C3)C(=O)CN4C=CC=N4)CC5=CC=CC=C5F

DOS

IR

Vibrations