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

C42H50FN11O4 — CID 168871489

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

7-cyclopentyl-2-[[5-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 168871489) has the molecular formula C42H50FN11O4 and a molecular weight of 791.93 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 168871489
• Molecular Formula: C42H50FN11O4
• Molecular Weight: 791.93 g/mol
• Exact Mass: 791.40
• IUPAC Name: 7-cyclopentyl-2-[[5-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C5CCN(Cc6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C42H50FN11O4/c1-49(2)41(58)35-20-26-22-45-42(48-38(26)54(35)30-5-3-4-6-30)46-36-9-7-31(23-44-36)52-17-15-51(16-18-52)29-11-13-50(14-12-29)24-28-19-27-25-53(40(57)32(27)21-33(28)43)34-8-10-37(55)47-39(34)56/h7,9,19-23,29-30,34H,3-6,8,10-18,24-25H2,1-2H3,(H,47,55,56)(H,44,45,46,48)
• InChIKey: VHVDTJQBLXVSCR-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.93
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-cyclopentyl-2-[[5-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 168871489) is 7-cyclopentyl-2-[[5-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-cyclopentyl-2-[[5-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C5CCN(Cc6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)cn3)nc2n1C1CCCC1.

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

The InChIKey is VHVDTJQBLXVSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN11O4/c1-49(2)41(58)35-20-26-22-45-42(48-38(26)54(35)30-5-3-4-6-30)46-36-9-7-31(23-44-36)52-17-15-51(16-18-52)29-11-13-50(14-12-29)24-28-19-27-25-53(40(57)32(27)21-33(28)43)34-8-10-37(55)47-39(34)56/h7,9,19-23,29-30,34H,3-6,8,10-18,24-25H2,1-2H3,(H,47,55,56)(H,44,45,46,48).

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

7-cyclopentyl-2-[[5-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 791.93 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[[5-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 168871489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).