7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C43H50FN9O5 — CID 170586437

About 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 170586437) has the molecular formula C43H50FN9O5 and a molecular weight of 791.93 g/mol. Its IUPAC name is 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 170586437
• Molecular Formula: C43H50FN9O5
• Molecular Weight: 791.93 g/mol
• Exact Mass: 791.39
• IUPAC Name: 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCN4CCC(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)cc3)nc2n1C1CCCC1
• InChI: InChI=1S/C43H50FN9O5/c1-50(2)42(58)36-22-28-24-46-43(49-38(28)53(36)31-7-3-4-8-31)47-30-11-9-27(10-12-30)39(55)45-17-5-6-18-51-19-15-26(16-20-51)32-21-29-25-52(41(57)33(29)23-34(32)44)35-13-14-37(54)48-40(35)56/h9-12,21-24,26,31,35H,3-8,13-20,25H2,1-2H3,(H,45,55)(H,46,47,49)(H,48,54,56)
• InChIKey: ATPKUORVEHYGSW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 161.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.93
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 170586437) is 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCN4CCC(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)cc3)nc2n1C1CCCC1.

What is the InChIKey of 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is ATPKUORVEHYGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50FN9O5/c1-50(2)42(58)36-22-28-24-46-43(49-38(28)53(36)31-7-3-4-8-31)47-30-11-9-27(10-12-30)39(55)45-17-5-6-18-51-19-15-26(16-20-51)32-21-29-25-52(41(57)33(29)23-34(32)44)35-13-14-37(54)48-40(35)56/h9-12,21-24,26,31,35H,3-8,13-20,25H2,1-2H3,(H,45,55)(H,46,47,49)(H,48,54,56).

What are the key properties of 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 791.93 g/mol, XLogP of 5.28, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]butylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 170586437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).