Geometry & MOs

Info

ID:

443159

PubChem CID:

135257910

Reduced:

N12C45H56 (1)

Stoich.:

A12B45C56 (1)

Weight, g/mol:

806.449269

ΔHf, kcal/mol:

166.56

Dipole, Da:

6.43

IP(EA), eV:

 -7.66(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[4-[[7-[2-[5-(4-acetylpiperazin-1-yl)-2-[(7-cyclopentyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]cyclopropyl]-5-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CN(C2=NC(=NC=C12)NC3=C(C=C(C=C3)N4CCN(CC4)C)C5CC5N6C=C(C7=CN=C(N=C76)NC8=CC=C(C=C8)N9CCN(CC9)C)C)C1CCCCC1

DOS

IR

Vibrations