Geometry & MOs

Info

ID:	186750
PubChem CID:	77478414
Reduced:	O3N5C24H25 (1)
Stoich.:	A3B5C24D25 (1)
Weight, g/mol:	547.263106
ΔH_f, kcal/mol:	-23.32
Dipole, Da:	2.71
IP(EA), eV:	-8.89(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-ethyl-4-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C1CC(OC1CO)N2C=NC3=C(N=CN=C32)NC(C4=CC=CC=C4)C(C5=CC=CC=C5)O

DOS

IR

Vibrations