Geometry & MOs

Info

ID:	314595
PubChem CID:	126622393
Reduced:	BrOF3N7H19C25 (1)
Stoich.:	ABC3D7E19F25 (1)
Weight, g/mol:	492.163392
ΔH_f, kcal/mol:	-48.18
Dipole, Da:	7.77
IP(EA), eV:	-9.11(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)pyridin-2-yl]purin-6-yl]pyridine-2,4-diamine

Drug info:

PubChemData

Smile

CC1=NC2=C(N=C(N=C2N1CC3=CC=C(C=C3)OC)C4=NC(=CC=C4)C(F)(F)F)NC5=CC(=NC=C5)Br

DOS

IR

Vibrations