Geometry & MOs

Info

ID:

325542

PubChem CID:

126683866

Reduced:

O3N7C25H35 (1)

Stoich.:

A3B7C25D35 (1)

Weight, g/mol:

521.286286

ΔHf, kcal/mol:

-30.1

Dipole, Da:

2.34

IP(EA), eV:

 -9.05(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-amino-2-[[[1-[6-[(1-bicyclo[1.1.1]pentanylamino)-hydroxymethyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-(methylideneamino)methylidene]amino]but-2-enamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H]1COC2=NC(=CC(=N2)N3CCC(CC3)COC4=CN=CN=C4N)C(=O)NC(C)C5CC5

DOS

IR

Vibrations