Geometry & MOs

Info

ID:

443161

PubChem CID:

135257912

Reduced:

ON12C45H54 (1)

Stoich.:

AB12C45D54 (1)

Weight, g/mol:

706.39684

ΔHf, kcal/mol:

124.93

Dipole, Da:

4.4

IP(EA), eV:

 -8.01(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[2-[5-[(7-cyclopentylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-piperazin-1-ylphenyl]cyclohexyl]-N-(1H-indazol-5-yl)-5-methylpyrrolo[2,3-d]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CC1=CN(C2=NC(=NC=C12)NC3=C(C=C(C=C3)N4CCNCC4)C5CCCC(C5)N6C=C(C7=CN=C(N=C76)NC8=CC=C(C=C8)N9CCN(CC9)C(=O)C)C)C1CC1

DOS

IR

Vibrations