Geometry & MOs

Info

ID:	300474
PubChem CID:	121290913
Reduced:	BrSN2H3C6 (1)
Stoich.:	ABC2D3E6 (1)
Weight, g/mol:	423.168669
ΔH_f, kcal/mol:	75.06
Dipole, Da:	3.42
IP(EA), eV:	-9.54(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-methylamino]piperidin-1-yl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C1=C(C=NC(=C1S)C#N)Br

DOS

IR

Vibrations