2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

C52H66N12O8 — CID 162651530

About 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 162651530) has the molecular formula C52H66N12O8 and a molecular weight of 987.18 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• PubChem CID: 162651530
• Molecular Formula: C52H66N12O8
• Molecular Weight: 987.18 g/mol
• Exact Mass: 986.51
• IUPAC Name: 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• SMILES: CN(CCOCCOCCOCCOCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1)CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C52H66N12O8/c1-60(36-47(66)56-43-13-7-12-41-42(43)35-63(50(41)68)45-18-19-46(65)58-49(45)67)24-26-69-28-30-71-32-33-72-31-29-70-27-25-61-20-22-62(23-21-61)39-16-14-38(15-17-39)54-51-53-34-44-48(59-51)64(40-10-5-6-11-40)52(57-44)55-37-8-3-2-4-9-37/h2-4,7-9,12-17,34,40,45H,5-6,10-11,18-33,35-36H2,1H3,(H,55,57)(H,56,66)(H,53,54,59)(H,58,65,67)
• InChIKey: YHKWJWJTXQMPOK-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 209.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.18
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The IUPAC name of 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (CID 162651530) is 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is CN(CCOCCOCCOCCOCCN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1)CC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The InChIKey is YHKWJWJTXQMPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N12O8/c1-60(36-47(66)56-43-13-7-12-41-42(43)35-63(50(41)68)45-18-19-46(65)58-49(45)67)24-26-69-28-30-71-32-33-72-31-29-70-27-25-61-20-22-62(23-21-61)39-16-14-38(15-17-39)54-51-53-34-44-48(59-51)64(40-10-5-6-11-40)52(57-44)55-37-8-3-2-4-9-37/h2-4,7-9,12-17,34,40,45H,5-6,10-11,18-33,35-36H2,1H3,(H,55,57)(H,56,66)(H,53,54,59)(H,58,65,67).

What are the key properties of 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide has a molecular weight of 987.18 g/mol, XLogP of 4.95, 25 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 162651530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).