Geometry & MOs

Info

ID:	313645
PubChem CID:	126616787
Reduced:	ClON2H17C18 (2)
Stoich.:	ABC2D17E18 (2)
Weight, g/mol:	409.226646
ΔH_f, kcal/mol:	46.3
Dipole, Da:	7.16
IP(EA), eV:	-8.26(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

Drug info:

PubChemData

Smile

C1CC1N2C(=C3C=C(C=CC3=N2)C(C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C6CCN(CC6)C7=CC(=CC=C7)OCC(=O)N

DOS

IR

Vibrations