Geometry & MOs

Info

ID:

325491

PubChem CID:

126683557

Reduced:

FO2N8C27H31 (1)

Stoich.:

AB2C8D27E31 (1)

Weight, g/mol:

483.213121

ΔHf, kcal/mol:

17.16

Dipole, Da:

5.13

IP(EA), eV:

 -9.31(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(1-bicyclo[2.1.0]pent-3-enyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1CC(C1)(C)NC(=O)C2=CC(=NC(=N2)OC[C@H]3C[C@H]3C#N)N4CCC(C(C4)F)C5=C6C=CC=NC6=NN5

DOS

IR

Vibrations