Geometry & MOs

Info

ID:	127232
PubChem CID:	50995469
Reduced:	FON7C24H26 (1)
Stoich.:	ABC7D24E26 (1)
Weight, g/mol:	504.249841
ΔH_f, kcal/mol:	30.68
Dipole, Da:	2.2
IP(EA), eV:	-8.93(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-(6-anilino-5-methylpyrimidin-4-yl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

Drug info:

PubChemData

Smile

CCC(CN1CCN(CC1)C(=O)C2=CC=C(C=C2)F)N3C=C(C=N3)C4=C5C=CNC5=NC=N4

DOS

IR

Vibrations