Geometry & MOs

Info

ID:	375609
PubChem CID:	134214102
Reduced:	OS4N7C23H23 (1)
Stoich.:	AB4C7D23E23 (1)
Weight, g/mol:	408.224929
ΔH_f, kcal/mol:	81.08
Dipole, Da:	4.36
IP(EA), eV:	-8.13(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyridin-3-yl]-N-propylpyrimidin-4-amine

Drug info:

PubChemData

Smile

CC1=NC(=S)/C(=C/2\C=C(N=CN2)NC[C@@H](C)C3=CC=CC4=C(C=CN=C43)C(=O)NC(S)S)/C(=S)N1

DOS

IR

Vibrations