Geometry & MOs

Info

ID:

447025

PubChem CID:

135279622

Reduced:

N9H27C47 (1)

Stoich.:

A9B27C47 (1)

Weight, g/mol:

489.321609

ΔHf, kcal/mol:

331.58

Dipole, Da:

3.34

IP(EA), eV:

 -8.52(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-[2-methanimidoyl-4-methyl-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]-2-methylpyrimidin-4-amine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2C4=C(C(=C(C=C4)N)C5=C(C=CC(=C5C#N)N6C7=CC=CC=C7C8=C6C=NC=C8)N9C1=CC=CC=C1C1=C9C=NC=C1)C#N)C=NC=C3

DOS

IR

Vibrations