Geometry & MOs

Info

ID:

325500

PubChem CID:

126683654

Reduced:

O2N9C24H27 (1)

Stoich.:

A2B9C24D27 (1)

Weight, g/mol:

524.265965

ΔHf, kcal/mol:

93.96

Dipole, Da:

5.65

IP(EA), eV:

 -9.3(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(2-cyclobutylethyl)pyrimidine-4-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations