Geometry & MOs

Info

ID:

325543

PubChem CID:

126683868

Reduced:

O3N9C26H35 (1)

Stoich.:

A3B9C26D35 (1)

Weight, g/mol:

608.252937

ΔHf, kcal/mol:

57.32

Dipole, Da:

7.75

IP(EA), eV:

 -8.44(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-[(methylideneamino)methyl]cyclopropyl]methoxy]-6-[4-[5-(methylsulfonylmethoxy)-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrimidine-4-carboxamide

Drug info:

PubChemData

Smile

C/C(=C(/C(=O)N)\N=C(C1CCN(CC1)C2=NC(=NC(=C2)C(NC34CC(C3)C4)O)OC[C@H]5C[C@H]5C#N)N=C)/N

DOS

IR

Vibrations