Geometry & MOs

Info

ID:	65634
PubChem CID:	46386698
Reduced:	ClFON5C27H27 (1)
Stoich.:	ABCD5E27F27 (1)
Weight, g/mol:	485.224932
ΔH_f, kcal/mol:	-7.61
Dipole, Da:	7.98
IP(EA), eV:	-8.46(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N(C2=C1C(=NC(=N2)C(=O)NCC3=C(C=C(C=C3)F)Cl)N4CCCCC4)C5=CC=CC=C5)C

DOS

IR

Vibrations