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

C42H44N8O6 — CID 142390004

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[[4-[4-[(2-methylphenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 142390004) has the molecular formula C42H44N8O6 and a molecular weight of 756.86 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[[4-[4-[(2-methylphenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[[4-[4-[(2-methylphenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione
• PubChem CID: 142390004
• Molecular Formula: C42H44N8O6
• Molecular Weight: 756.86 g/mol
• Exact Mass: 756.34
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[[4-[4-[(2-methylphenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione
• SMILES: Cc1ccccc1CNc1ncnc2[nH]c(-c3ccc(CN4CCN(CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)cc12
• InChI: InChI=1S/C42H44N8O6/c1-27-4-2-3-5-30(27)24-43-38-34-23-35(46-39(34)45-26-44-38)29-8-6-28(7-9-29)25-49-16-14-48(15-17-49)18-19-55-20-21-56-31-10-11-32-33(22-31)42(54)50(41(32)53)36-12-13-37(51)47-40(36)52/h2-11,22-23,26,36H,12-21,24-25H2,1H3,(H,47,51,52)(H2,43,44,45,46)
• InChIKey: OEDLWUDMBLJFAB-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 162.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.86
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[[4-[4-[(2-methylphenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione (CID 142390004) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[[4-[4-[(2-methylphenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[[4-[4-[(2-methylphenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione is Cc1ccccc1CNc1ncnc2[nH]c(-c3ccc(CN4CCN(CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)cc12.

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

The InChIKey is OEDLWUDMBLJFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N8O6/c1-27-4-2-3-5-30(27)24-43-38-34-23-35(46-39(34)45-26-44-38)29-8-6-28(7-9-29)25-49-16-14-48(15-17-49)18-19-55-20-21-56-31-10-11-32-33(22-31)42(54)50(41(32)53)36-12-13-37(51)47-40(36)52/h2-11,22-23,26,36H,12-21,24-25H2,1H3,(H,47,51,52)(H2,43,44,45,46).

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[[4-[4-[(2-methylphenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 756.86 g/mol, XLogP of 4.16, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[4-[[4-[4-[(2-methylphenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 142390004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).