Geometry & MOs

Info

ID:	378163
PubChem CID:	134224237
Reduced:	O3N8H20C22 (1)
Stoich.:	A3B8C20D22 (1)
Weight, g/mol:	400.139622
ΔH_f, kcal/mol:	34.82
Dipole, Da:	6.78
IP(EA), eV:	-8.57(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[[2-[(6-aminopyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]-2-imidazol-1-ylethane-1,2-dione

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)C(=O)N2C=CN=C2)NC3=NC(=NC=C3)NC4=CN=C(C=C4)NCCO

DOS

IR

Vibrations