7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C42H53N9O4 — CID 170377479

About 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 170377479) has the molecular formula C42H53N9O4 and a molecular weight of 747.95 g/mol. Its IUPAC name is 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 170377479
• Molecular Formula: C42H53N9O4
• Molecular Weight: 747.95 g/mol
• Exact Mass: 747.42
• IUPAC Name: 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(OCCN4CCC(N5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)cc3)nc2n1C1CCCC1
• InChI: InChI=1S/C42H53N9O4/c1-47(2)41(54)37-27-30-28-43-42(46-39(30)51(37)33-7-3-4-8-33)44-31-10-12-35(13-11-31)55-25-24-48-18-16-32(17-19-48)49-20-22-50(23-21-49)34-9-5-6-29(26-34)36-14-15-38(52)45-40(36)53/h5-6,9-13,26-28,32-33,36H,3-4,7-8,14-25H2,1-2H3,(H,43,44,46)(H,45,52,53)
• InChIKey: PGVBXUMNXFMPMZ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.95
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 170377479) is 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(OCCN4CCC(N5CCN(c6cccc(C7CCC(=O)NC7=O)c6)CC5)CC4)cc3)nc2n1C1CCCC1.

What is the InChIKey of 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is PGVBXUMNXFMPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N9O4/c1-47(2)41(54)37-27-30-28-43-42(46-39(30)51(37)33-7-3-4-8-33)44-31-10-12-35(13-11-31)55-25-24-48-18-16-32(17-19-48)49-20-22-50(23-21-49)34-9-5-6-29(26-34)36-14-15-38(52)45-40(36)53/h5-6,9-13,26-28,32-33,36H,3-4,7-8,14-25H2,1-2H3,(H,43,44,46)(H,45,52,53).

What are the key properties of 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 747.95 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[4-[2-[4-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]piperidin-1-yl]ethoxy]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 170377479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).