Geometry & MOs

Info

ID:	81570
PubChem CID:	49854875
Reduced:	BrN2O4H23C24 (1)
Stoich.:	AB2C4D23E24 (1)
Weight, g/mol:	590.207817
ΔH_f, kcal/mol:	-79.06
Dipole, Da:	10.98
IP(EA), eV:	-8.59(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCCN1C[C@@H](N2C=C(C(=O)C(=O)C2=C1O)Br)C(C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations