5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C41H44FN9O7S — CID 164557095

About 5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 164557095) has the molecular formula C41H44FN9O7S and a molecular weight of 825.92 g/mol. Its IUPAC name is 5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 164557095
• Molecular Formula: C41H44FN9O7S
• Molecular Weight: 825.92 g/mol
• Exact Mass: 825.31
• IUPAC Name: 5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc8ccc(=O)n(C9CCCC9)c8n7)CC6)c5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H44FN9O7S/c42-32-21-30-31(40(56)51(39(30)55)33-9-10-35(52)45-38(33)54)22-34(32)48-18-16-47(17-19-48)24-25-4-3-7-29(20-25)59(57,58)49-14-12-27(13-15-49)44-41-43-23-26-8-11-36(53)50(37(26)46-41)28-5-1-2-6-28/h3-4,7-8,11,20-23,27-28,33H,1-2,5-6,9-10,12-19,24H2,(H,43,44,46)(H,45,52,54)
• InChIKey: KSEAFGSSJZMTSZ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 187.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.92
LogP ≤ 5	3.03
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 5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 164557095) is 5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(Cc5cccc(S(=O)(=O)N6CCC(Nc7ncc8ccc(=O)n(C9CCCC9)c8n7)CC6)c5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is KSEAFGSSJZMTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44FN9O7S/c42-32-21-30-31(40(56)51(39(30)55)33-9-10-35(52)45-38(33)54)22-34(32)48-18-16-47(17-19-48)24-25-4-3-7-29(20-25)59(57,58)49-14-12-27(13-15-49)44-41-43-23-26-8-11-36(53)50(37(26)46-41)28-5-1-2-6-28/h3-4,7-8,11,20-23,27-28,33H,1-2,5-6,9-10,12-19,24H2,(H,43,44,46)(H,45,52,54).

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

5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 825.92 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 164557095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).