Geometry & MOs

Info

ID:	329158
PubChem CID:	126731460
Reduced:	OSF5N5H18C20 (1)
Stoich.:	ABC5D5E18F20 (1)
Weight, g/mol:	487.128981
ΔH_f, kcal/mol:	-187.31
Dipole, Da:	4.51
IP(EA), eV:	-8.72(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2,6-difluoro-3-[(3-fluoro-4-methoxyphenyl)sulfanylamino]phenyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

Drug info:

PubChemData

Smile

C1CC1CNC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=CC(=C4F)NSCCC(F)(F)F)F

DOS

IR

Vibrations