Geometry & MOs

Info

ID:	162820
PubChem CID:	57571015
Reduced:	F2O4N5C25H33 (1)
Stoich.:	A2B4C5D25E33 (1)
Weight, g/mol:	521.247204
ΔH_f, kcal/mol:	-226.46
Dipole, Da:	4.22
IP(EA), eV:	-8.91(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)OC(=O)N1CCC(CC1)OC2=NC=NC(=C2)NC3=CC(=C(C=C3F)OCCN4CCCC4)F

DOS

IR

Vibrations