Geometry & MOs

Info

ID:

443158

PubChem CID:

135257909

Reduced:

O2N6C27H35 (2)

Stoich.:

A2B6C27D35 (2)

Weight, g/mol:

764.47509

ΔHf, kcal/mol:

-83.1

Dipole, Da:

2.66

IP(EA), eV:

 -7.84(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-cyclohexyl-5-methyl-N-[2-[2-[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopropyl]-4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CC1=CN(C2=NC(=NC=C12)NC3=C(C=C(C=C3)N4CCN(CC4)C(=O)OC(C)(C)C)C5CCC(C5)N6C=CC7=CN=C(N=C76)NC8=CC=C(C=C8)N9CCN(CC9)C(=O)OC(C)(C)C)C1CCCCC1

DOS

IR

Vibrations