Geometry & MOs

Info

ID:	162825
PubChem CID:	57571056
Reduced:	BrF2O3N4C19H21 (1)
Stoich.:	AB2C3D4E19F21 (1)
Weight, g/mol:	465.184604
ΔH_f, kcal/mol:	-178.37
Dipole, Da:	4.53
IP(EA), eV:	-9.18(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)OC(=O)N1CCC(CC1)OC2=NC=NC(=C2)NC3=CC(=C(C=C3F)Br)F

DOS

IR

Vibrations