Geometry & MOs

Info

ID:

325498

PubChem CID:

126683647

Reduced:

SO3N7C22H25 (1)

Stoich.:

AB3C7D22E25 (1)

Weight, g/mol:

501.260071

ΔHf, kcal/mol:

25.07

Dipole, Da:

11.46

IP(EA), eV:

 -9.13(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-(methyliminomethyl)cyclopropyl]methoxy]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=NC(=CC(=N1)OCC[C@H]2C[C@H]2C#N)N3CCC(CC3)C4=C5C=CC=NC5=NN4

DOS

IR

Vibrations