Geometry & MOs

Info

ID:	81009
PubChem CID:	49854249
Reduced:	ClSN5O6C21H24 (1)
Stoich.:	ABC5D6E21F24 (1)
Weight, g/mol:	491.139403
ΔH_f, kcal/mol:	-165.14
Dipole, Da:	2.49
IP(EA), eV:	-8.65(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-chloro-2-[3-(3-hydroxypropyl)-2-methylanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC2=NC(=NC=C2Cl)NC3=CC(=CC(=C3OC)CO)OC)NS(=O)(=O)C

DOS

IR

Vibrations