2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C39H39BrFN9O7S — CID 155184601

About 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184601) has the molecular formula C39H39BrFN9O7S and a molecular weight of 876.77 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 155184601
• Molecular Formula: C39H39BrFN9O7S
• Molecular Weight: 876.77 g/mol
• Exact Mass: 875.19
• IUPAC Name: 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: Cc1cc(S(=O)(=O)NC2CCCC(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CCC2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1
• InChI: InChI=1S/C39H39BrFN9O7S/c1-20-18-23(14-15-27(20)46-39-43-19-25(40)35(48-39)45-29-13-5-11-26(41)33(29)34(42)52)58(56,57)49-22-8-2-6-21(7-3-9-22)44-28-12-4-10-24-32(28)38(55)50(37(24)54)30-16-17-31(51)47-36(30)53/h4-5,10-15,18-19,21-22,30,44,49H,2-3,6-9,16-17H2,1H3,(H2,42,52)(H,47,51,53)(H2,43,45,46,48)
• InChIKey: PRQWSDFADLROQE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 234.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	876.77
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	6
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 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184601) is 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is Cc1cc(S(=O)(=O)NC2CCCC(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CCC2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1.

What is the InChIKey of 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is PRQWSDFADLROQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39BrFN9O7S/c1-20-18-23(14-15-27(20)46-39-43-19-25(40)35(48-39)45-29-13-5-11-26(41)33(29)34(42)52)58(56,57)49-22-8-2-6-21(7-3-9-22)44-28-12-4-10-24-32(28)38(55)50(37(24)54)30-16-17-31(51)47-36(30)53/h4-5,10-15,18-19,21-22,30,44,49H,2-3,6-9,16-17H2,1H3,(H2,42,52)(H,47,51,53)(H2,43,45,46,48).

What are the key properties of 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 876.77 g/mol, XLogP of 5.16, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclooctyl]sulfamoyl]-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).