Geometry & MOs

Info

ID:	314608
PubChem CID:	126622440
Reduced:	BrFSN5O6C24H25 (1)
Stoich.:	ABCD5E6F24G25 (1)
Weight, g/mol:	444.127006
ΔH_f, kcal/mol:	-202.03
Dipole, Da:	9.42
IP(EA), eV:	-8.68(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methoxy-N-[4-[[2-[6-(trifluoromethyl)pyridin-2-yl]-7H-purin-6-yl]amino]pyridin-2-yl]acetamide

Drug info:

PubChemData

Smile

CC(=O)C1=NN(C2=C1C=C(C=C2)OC3CS(C3)(O)O)CC(=O)N4C[C@@H](C[C@H]4C(=O)NC5=NC(=CC=C5)Br)F

DOS

IR

Vibrations