Geometry & MOs

Info

ID:

299706

PubChem CID:

117688755

Reduced:

O2F3N6C20H21 (1)

Stoich.:

A2B3C6D20E21 (1)

Weight, g/mol:

418.19288

ΔHf, kcal/mol:

-134.57

Dipole, Da:

2.79

IP(EA), eV:

 -8.92(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[6-amino-5-(difluoromethoxy)pyridin-3-yl]-N-(2-cyclopropylethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CC1=C(CN(C1)C2=NC(=CC(=N2)N3C[C@@H]4C[C@H]3CO4)C5=CC(=C(N=C5)N)OC(F)F)F

DOS

IR

Vibrations