Geometry & MOs

Info

ID:

299654

PubChem CID:

117688304

Reduced:

F2O3N5C26H29 (1)

Stoich.:

A2B3C5D26E29 (1)

Weight, g/mol:

553.270047

ΔHf, kcal/mol:

-153.08

Dipole, Da:

4.68

IP(EA), eV:

 -8.85(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl [4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidin-1-yl] carbonate

Drug info:

PubChemData

Smile

CC1=C(C2=NC(=NC=C2N1)C3=C(C=CC(=C3)C(F)F)OCC4CC4)C(=O)NC5CCN(CC5)C(=O)C

DOS

IR

Vibrations