Geometry & MOs

Info

ID:	314639
PubChem CID:	126622536
Reduced:	ClOF2N2C16H21 (1)
Stoich.:	ABC2D2E16F21 (1)
Weight, g/mol:	574.205257
ΔH_f, kcal/mol:	-145.67
Dipole, Da:	2.43
IP(EA), eV:	-8.83(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)N1C[C@@H](C[C@H]1C(=O)NCC2=C(C(=CC=C2)Cl)F)F

DOS

IR

Vibrations