Geometry & MOs

Info

ID:

443155

PubChem CID:

135257906

Reduced:

O2N11C46H55 (1)

Stoich.:

A2B11C46D55 (1)

Weight, g/mol:

810.516955

ΔHf, kcal/mol:

61.74

Dipole, Da:

5.46

IP(EA), eV:

 -8.47(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[4-[[5-methyl-7-[1-[2-[(5-methyl-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-(4-methylpiperazin-1-yl)phenyl]pentan-3-yl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCC(CC)N1C=CC2=CN=C(N=C21)NC3=C(C=C(C=C3)C4CCCN(C4)C(=O)C)CCC(CC)N5C=CC6=CN=C(N=C65)NC7=CC(=CC=C7)OCCN8C=CN=C8

DOS

IR

Vibrations