Geometry & MOs

Info

ID:

325547

PubChem CID:

126683905

Reduced:

O3N9C25H31 (1)

Stoich.:

A3B9C25D31 (1)

Weight, g/mol:

523.290703

ΔHf, kcal/mol:

20.25

Dipole, Da:

6.75

IP(EA), eV:

 -9.3(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[4-[5-amino-6-(1-aminoethenyl)pyridin-2-yl]piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]pyrimidin-4-yl]-[(3R)-3-methoxypyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

C[C@H](C(C)(C)O)NC(=O)C1=NC(=NC(=N1)OC[C@H]2CC2C#N)N3CCC(CC3)C4=C5C=CC=NC5=NN4

DOS

IR

Vibrations