Geometry & MOs

Info

ID:	81477
PubChem CID:	49854770
Reduced:	FSN5O5C20H22 (1)
Stoich.:	ABC5D5E20F22 (1)
Weight, g/mol:	604.14674
ΔH_f, kcal/mol:	-146.31
Dipole, Da:	1.15
IP(EA), eV:	-8.5(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-bromo-2-[2-methoxy-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC2=NC(=NC=C2F)NC3=C(C=CC(=C3)OC)OC)NS(=O)(=O)C

DOS

IR

Vibrations