Geometry & MOs

Info

ID:

443154

PubChem CID:

135257900

Reduced:

O6N8C39H56 (1)

Stoich.:

A6B8C39D56 (1)

Weight, g/mol:

793.45402

ΔHf, kcal/mol:

-171.2

Dipole, Da:

5.2

IP(EA), eV:

 -8.57(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[3-[3-[2-[3-(2-imidazol-1-ylethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]pentyl]-4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CCCOC2=CN=C(N=C2N[C@H](CCCCCCC[C@@H](CO)NC3=NC(=NC=C3OCCCC4=CC=C(C=C4)OC)N)CO)N

DOS

IR

Vibrations