Geometry & MOs

Info

ID:	310461
PubChem CID:	126580552
Reduced:	O3N7C23H31 (1)
Stoich.:	A3B7C23D31 (1)
Weight, g/mol:	421.247775
ΔH_f, kcal/mol:	-8.57
Dipole, Da:	3.39
IP(EA), eV:	-8.62(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-methyl-4-[3-(7-propan-2-yl-2-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl)phenoxy]butanamide

Drug info:

PubChemData

Smile

COC1=NC=C(C=C1)C2=NC3=C(C(=N2)N4CCOCC4)N=CN3CCCCCCC(=C)NO

DOS

IR

Vibrations