Geometry & MOs

Info

ID:	297116
PubChem CID:	117609640
Reduced:	O3N8C27H32 (1)
Stoich.:	A3B8C27D32 (1)
Weight, g/mol:	513.248838
ΔH_f, kcal/mol:	-20.9
Dipole, Da:	4.05
IP(EA), eV:	-8.85(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=N1)NC(=O)C2=CC(=NC=C2)C(C)(C)C#N)C3=CC(=NC(=N3)NC[C@H](C)O)N4CCOCC4

DOS

IR

Vibrations