7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;dihydrochloride

C42H52Cl2F2N12O4 — CID 155229331

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

7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;dihydrochloride (PubChem CID 155229331) has the molecular formula C42H52Cl2F2N12O4 and a molecular weight of 897.86 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
• PubChem CID: 155229331
• Molecular Formula: C42H52Cl2F2N12O4
• Molecular Weight: 897.86 g/mol
• Exact Mass: 896.36
• IUPAC Name: 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;dihydrochloride
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCN5CCN(c6c(F)cc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1.Cl.Cl
• InChI: InChI=1S/C42H50F2N12O4.2ClH/c1-50(2)41(60)33-21-26-23-46-42(49-38(26)56(33)27-5-3-4-6-27)47-34-9-7-28(24-45-34)53-17-13-51(14-18-53)11-12-52-15-19-54(20-16-52)37-31(43)22-29-30(36(37)44)25-55(40(29)59)32-8-10-35(57)48-39(32)58;;/h7,9,21-24,27,32H,3-6,8,10-20,25H2,1-2H3,(H,48,57,58)(H,45,46,47,49);2*1H
• InChIKey: XYSIIFVWOZZJNW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.86
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;dihydrochloride?

The IUPAC name of 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;dihydrochloride (CID 155229331) is 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;dihydrochloride.

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

The canonical SMILES for 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;dihydrochloride is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCN5CCN(c6c(F)cc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1.Cl.Cl.

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

The InChIKey is XYSIIFVWOZZJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F2N12O4.2ClH/c1-50(2)41(60)33-21-26-23-46-42(49-38(26)56(33)27-5-3-4-6-27)47-34-9-7-28(24-45-34)53-17-13-51(14-18-53)11-12-52-15-19-54(20-16-52)37-31(43)22-29-30(36(37)44)25-55(40(29)59)32-8-10-35(57)48-39(32)58;;/h7,9,21-24,27,32H,3-6,8,10-20,25H2,1-2H3,(H,48,57,58)(H,45,46,47,49);2*1H.

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

7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;dihydrochloride has a molecular weight of 897.86 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 155229331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).