5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C42H44FN9O7S — CID 164557149

About 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 164557149) has the molecular formula C42H44FN9O7S and a molecular weight of 837.93 g/mol. Its IUPAC name is 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 164557149
• Molecular Formula: C42H44FN9O7S
• Molecular Weight: 837.93 g/mol
• Exact Mass: 837.31
• IUPAC Name: 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc(F)c(N4C5CC4CN(Cc4cccc(S(=O)(=O)N6CCC(Nc7ncc8ccc(=O)n(C9CCCC9)c8n7)CC6)c4)C5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H44FN9O7S/c43-33-18-31-32(41(57)52(40(31)56)34-9-10-36(53)46-39(34)55)19-35(33)50-28-17-29(50)23-48(22-28)21-24-4-3-7-30(16-24)60(58,59)49-14-12-26(13-15-49)45-42-44-20-25-8-11-37(54)51(38(25)47-42)27-5-1-2-6-27/h3-4,7-8,11,16,18-20,26-29,34H,1-2,5-6,9-10,12-15,17,21-23H2,(H,44,45,47)(H,46,53,55)
• InChIKey: BSBBFRNITDDCPW-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 187.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.93
LogP ≤ 5	3.18
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-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 164557149) is 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(N4C5CC4CN(Cc4cccc(S(=O)(=O)N6CCC(Nc7ncc8ccc(=O)n(C9CCCC9)c8n7)CC6)c4)C5)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is BSBBFRNITDDCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44FN9O7S/c43-33-18-31-32(41(57)52(40(31)56)34-9-10-36(53)46-39(34)55)19-35(33)50-28-17-29(50)23-48(22-28)21-24-4-3-7-30(16-24)60(58,59)49-14-12-26(13-15-49)45-42-44-20-25-8-11-37(54)51(38(25)47-42)27-5-1-2-6-27/h3-4,7-8,11,16,18-20,26-29,34H,1-2,5-6,9-10,12-15,17,21-23H2,(H,44,45,47)(H,46,53,55).

What are the key properties of 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 837.93 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[3-[4-[(8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 164557149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).