Geometry & MOs

Info

ID:	127289
PubChem CID:	50997414
Reduced:	OF4N9H23C25 (1)
Stoich.:	AB4C9D23E25 (1)
Weight, g/mol:	437.171256
ΔH_f, kcal/mol:	-88.22
Dipole, Da:	4.27
IP(EA), eV:	-9.16(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzonitrile

Drug info:

PubChemData

Smile

C1CN(CCN1CC(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3)C(=O)NC5=CC=CC(=C5F)C(F)(F)F

DOS

IR

Vibrations