Geometry & MOs

Info

ID:	163787
PubChem CID:	74374262
Reduced:	SN3O3C25H29 (1)
Stoich.:	AB3C3D25E29 (1)
Weight, g/mol:	596.06815
ΔH_f, kcal/mol:	-71.53
Dipole, Da:	3.5
IP(EA), eV:	-9.1(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[5-bromo-2-[4-[[5-bromo-4-(3-hydroxybutan-2-ylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]amino]butan-2-ol

Drug info:

PubChemData

Smile

CC1=CC(=CC(=O)N1C(CC2CCCCC2)C(=O)NC3=NC=CS3)C4=CC=CC=C4OC

DOS

IR

Vibrations