Geometry & MOs

Info

ID:

443160

PubChem CID:

135257911

Reduced:

ON6C23H27 (2)

Stoich.:

AB6C23D27 (2)

Weight, g/mol:

778.454354

ΔHf, kcal/mol:

78.18

Dipole, Da:

6.79

IP(EA), eV:

 -7.89(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[4-[[7-[3-[2-[(7-cyclopropyl-5-methylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-piperazin-1-ylphenyl]cyclohexyl]-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(=O)C)C5CC5N6C=C(C7=CN=C(N=C76)NC8=CC=C(C=C8)N9CCN(CC9)C(=O)C)C)C1CCCC1

DOS

IR

Vibrations