Geometry & MOs

Info

ID:	59822
PubChem CID:	24898504
Reduced:	OSN6C23H24 (1)
Stoich.:	ABC6D23E24 (1)
Weight, g/mol:	487.160201
ΔH_f, kcal/mol:	86.91
Dipole, Da:	7.29
IP(EA), eV:	-9.41(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(2-fluoro-4-methylsulfonylphenyl)-N-[1-(2-fluoropyrimidin-5-yl)piperidin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CCCC1=C(C=NN1C2=NC=C(C(=N2)C3=CC=CS3)C)C(=O)NC(C)C4=CC=NC=C4

DOS

IR

Vibrations