Geometry & MOs

Info

ID:	80424
PubChem CID:	49834392
Reduced:	SO2N8C27H34 (1)
Stoich.:	AB2C8D27E34 (1)
Weight, g/mol:	531.307021
ΔH_f, kcal/mol:	11.67
Dipole, Da:	3.13
IP(EA), eV:	-8.52(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(4-morpholin-4-ylpiperidin-1-yl)methyl]purin-6-yl]morpholine

Drug info:

PubChemData

Smile

CC1=NC=C2C(=C1C3=NC4=C(C(=N3)N5CCOCC5)SC(=C4)CN6CCN(CC6)C(C)(C)C(=O)N)C=CN2

DOS

IR

Vibrations