Geometry & MOs

Info

ID:

443162

PubChem CID:

135257913

Reduced:

N12C41H46 (1)

Stoich.:

A12B41C46 (1)

Weight, g/mol:

764.47509

ΔHf, kcal/mol:

182.35

Dipole, Da:

6.15

IP(EA), eV:

 -8.11(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-cyclohexyl-5-methyl-N-[3-[3-[5-methyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]-4-piperazin-1-ylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CC1=CN(C2=NC(=NC=C12)NC3=CC4=C(C=C3)NN=C4)C5CCCCC5C6=C(C=CC(=C6)NC7=NC=C8C=CN(C8=N7)C9CCCC9)N1CCNCC1

DOS

IR

Vibrations