5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H51ClN8O8 — CID 156905979

About 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 156905979) has the molecular formula C45H51ClN8O8 and a molecular weight of 867.40 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 156905979
• Molecular Formula: C45H51ClN8O8
• Molecular Weight: 867.40 g/mol
• Exact Mass: 866.35
• IUPAC Name: 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCN4CCN(Cc5ccc(C6Cc7c(NCc8ccccc8Cl)ncnc7N6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H51ClN8O8/c46-37-4-2-1-3-32(37)27-47-41-36-26-38(50-42(36)49-29-48-41)31-7-5-30(6-8-31)28-53-15-13-52(14-16-53)17-18-59-19-20-60-21-22-61-23-24-62-33-9-10-34-35(25-33)45(58)54(44(34)57)39-11-12-40(55)51-43(39)56/h1-10,25,29,38-39H,11-24,26-28H2,(H,51,55,56)(H2,47,48,49,50)
• InChIKey: ZEMFXQGIAPGABH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 176.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.40
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 156905979) is 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCN4CCN(Cc5ccc(C6Cc7c(NCc8ccccc8Cl)ncnc7N6)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ZEMFXQGIAPGABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51ClN8O8/c46-37-4-2-1-3-32(37)27-47-41-36-26-38(50-42(36)49-29-48-41)31-7-5-30(6-8-31)28-53-15-13-52(14-16-53)17-18-59-19-20-60-21-22-61-23-24-62-33-9-10-34-35(25-33)45(58)54(44(34)57)39-11-12-40(55)51-43(39)56/h1-10,25,29,38-39H,11-24,26-28H2,(H,51,55,56)(H2,47,48,49,50).

What are the key properties of 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 867.40 g/mol, XLogP of 4.10, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 156905979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).