Geometry & MOs

Info

ID:	435442
PubChem CID:	135191474
Reduced:	ClN5H14C18 (1)
Stoich.:	AB5C14D18 (1)
Weight, g/mol:	495.218287
ΔH_f, kcal/mol:	109.75
Dipole, Da:	3.2
IP(EA), eV:	-8.79(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[4-[(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)amino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methyl-3,4-dihydroquinolin-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC2=NC(=NC3=C2C(=CN3)C4=CC=NC=C4)Cl

DOS

IR

Vibrations