Geometry & MOs

Info

ID:	326126
PubChem CID:	126686626
Reduced:	ClFOSN6C24H24 (1)
Stoich.:	ABCDE6F24G24 (1)
Weight, g/mol:	408.093536
ΔH_f, kcal/mol:	21.69
Dipole, Da:	4.64
IP(EA), eV:	-8.53(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(4-methylsulfanylmorpholin-3-yl)methyl]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)S(=O)N2CCCC(C2)CNC3=NC(=NC=C3F)C4=CNC5=C4C=C(C=N5)Cl

DOS

IR

Vibrations