Geometry & MOs

Info

ID:	167370
PubChem CID:	74816814
Reduced:	ClFO2N6C24H24 (1)
Stoich.:	ABC2D6E24F24 (1)
Weight, g/mol:	480.184065
ΔH_f, kcal/mol:	-36.78
Dipole, Da:	3.29
IP(EA), eV:	-8.9(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-piperidin-1-ylbut-2-enamide

Drug info:

PubChemData

Smile

C1COCCN1CC=CC(=O)NC2=CC=CC(=C2)NC3=CC(=NC=N3)NC4=CC(=C(C=C4)F)Cl

DOS

IR

Vibrations