2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane

C46H53N11O6 — CID 166143279

About 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane

2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane (PubChem CID 166143279) has the molecular formula C46H53N11O6 and a molecular weight of 856.00 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane
• PubChem CID: 166143279
• Molecular Formula: C46H53N11O6
• Molecular Weight: 856.00 g/mol
• Exact Mass: 855.42
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CC2.CC
• InChI: InChI=1S/C44H47N11O6.C2H6/c1-2-20-53-41(59)31-26-46-44(50-39(31)55(53)35-17-10-27-9-16-34(56)38(27)48-35)47-28-11-13-29(14-12-28)52-24-22-51(23-25-52)21-5-3-4-19-45-32-8-6-7-30-37(32)43(61)54(42(30)60)33-15-18-36(57)49-40(33)58;1-2/h2,6-8,10-14,17,26,33-34,45,56H,1,3-5,9,15-16,18-25H2,(H,46,47,50)(H,49,57,58);1-2H3
• InChIKey: IXTCFIMFOLLQKM-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 199.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.00
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane (CID 166143279) is 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CC2.CC.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane?

The InChIKey is IXTCFIMFOLLQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N11O6.C2H6/c1-2-20-53-41(59)31-26-46-44(50-39(31)55(53)35-17-10-27-9-16-34(56)38(27)48-35)47-28-11-13-29(14-12-28)52-24-22-51(23-25-52)21-5-3-4-19-45-32-8-6-7-30-37(32)43(61)54(42(30)60)33-15-18-36(57)49-40(33)58;1-2/h2,6-8,10-14,17,26,33-34,45,56H,1,3-5,9,15-16,18-25H2,(H,46,47,50)(H,49,57,58);1-2H3.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane?

2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane has a molecular weight of 856.00 g/mol, XLogP of 4.72, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[5-[4-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]pentylamino]isoindole-1,3-dione;ethane is sourced from PubChem (CID 166143279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).