Geometry & MOs

Info

ID:	326156
PubChem CID:	126686789
Reduced:	BrClFSN6H21C23 (1)
Stoich.:	ABCDE6F21G23 (1)
Weight, g/mol:	528.151051
ΔH_f, kcal/mol:	67.18
Dipole, Da:	3.19
IP(EA), eV:	-8.78(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]methyl]-5-fluoropyrimidin-4-amine

Drug info:

PubChemData

Smile

C1C[C@@H](CN(C1)SC2=CC(=CC=C2)Br)CNC3=NC(=NC=C3F)C4=CNC5=C4C=C(C=N5)Cl

DOS

IR

Vibrations