Geometry & MOs

Info

ID:

325499

PubChem CID:

126683652

Reduced:

O2N9C26H31 (1)

Stoich.:

A2B9C26D31 (1)

Weight, g/mol:

473.228771

ΔHf, kcal/mol:

137.77

Dipole, Da:

6.34

IP(EA), eV:

 -9.42(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-but-1-en-2-yl-4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

Drug info:

PubChemData

Smile

CN=C[C@@H]1C[C@@H]1COC2=NC(=CC(=N2)N3CCC(CC3)C4=C5C=NC=NC5=NN4)C(=O)NC67CC(C6)C7

DOS

IR

Vibrations