Geometry & MOs

Info

ID:	314591
PubChem CID:	126622371
Reduced:	NO4H19C21 (1)
Stoich.:	AB4C19D21 (1)
Weight, g/mol:	495.143071
ΔH_f, kcal/mol:	-102.73
Dipole, Da:	5.33
IP(EA), eV:	-9.24(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-fluoropyridin-4-yl)-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)pyridin-2-yl]purin-6-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C[C@H](CCC(=O)O)N3C(=O)C=CC3=O

DOS

IR

Vibrations