Geometry & MOs

Info

ID:	442891
PubChem CID:	135256785
Reduced:	FO2N9H22C26 (1)
Stoich.:	AB2C9D22E26 (1)
Weight, g/mol:	498.191657
ΔH_f, kcal/mol:	66.34
Dipole, Da:	8.54
IP(EA), eV:	-9.54(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[(6-pyridin-3-ylpyridin-3-yl)methyl]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1C(=O)NCC2=CN=C(C=C2)C3=C(N=CC(=C3)F)C)C4=NC(=CC(=N4)NC5=NOC=N5)C

DOS

IR

Vibrations