Geometry & MOs

Info

ID:	317904
PubChem CID:	126647350
Reduced:	SO2N6C18H18 (1)
Stoich.:	AB2C6D18E18 (1)
Weight, g/mol:	595.09431
ΔH_f, kcal/mol:	43.82
Dipole, Da:	6.29
IP(EA), eV:	-8.51(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-bromopyridin-4-yl)-8-cyclopropyl-9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)pyridin-2-yl]purin-6-amine

Drug info:

PubChemData

Smile

CN(C1CCN(C1)S(=O)(=O)C2=CC=CC=C2C#N)C3=NC=NC4=C3C=CN4

DOS

IR

Vibrations