5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C42H44F2N10O6 — CID 176736895

About 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176736895) has the molecular formula C42H44F2N10O6 and a molecular weight of 822.87 g/mol. Its IUPAC name is 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 176736895
• Molecular Formula: C42H44F2N10O6
• Molecular Weight: 822.87 g/mol
• Exact Mass: 822.34
• IUPAC Name: 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(=O)c1cc2cnc(Nc3ccc(N4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5(F)F)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C42H44F2N10O6/c1-24(55)31-18-25-20-46-41(49-36(25)53(39(31)59)27-4-2-3-5-27)47-34-10-7-29(21-45-34)51-16-14-50(15-17-51)22-26-12-13-52(23-42(26,43)44)28-6-8-30-32(19-28)40(60)54(38(30)58)33-9-11-35(56)48-37(33)57/h6-8,10,18-21,26-27,33H,2-5,9,11-17,22-23H2,1H3,(H,48,56,57)(H,45,46,47,49)
• InChIKey: KMQUQYRDUKOQJO-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 183.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.87
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176736895) is 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1cc2cnc(Nc3ccc(N4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5(F)F)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is KMQUQYRDUKOQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F2N10O6/c1-24(55)31-18-25-20-46-41(49-36(25)53(39(31)59)27-4-2-3-5-27)47-34-10-7-29(21-45-34)51-16-14-50(15-17-51)22-26-12-13-52(23-42(26,43)44)28-6-8-30-32(19-28)40(60)54(38(30)58)33-9-11-35(56)48-37(33)57/h6-8,10,18-21,26-27,33H,2-5,9,11-17,22-23H2,1H3,(H,48,56,57)(H,45,46,47,49).

What are the key properties of 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 822.87 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176736895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).