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

C38H36BrFN8O8S — CID 155706034

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

2-[[5-bromo-2-[4-[[(1R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxycycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155706034) has the molecular formula C38H36BrFN8O8S and a molecular weight of 863.72 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[[(1R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxycycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[4-[[(1R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxycycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 155706034
• Molecular Formula: C38H36BrFN8O8S
• Molecular Weight: 863.72 g/mol
• Exact Mass: 862.15
• IUPAC Name: 2-[[5-bromo-2-[4-[[(1R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxycycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: Cc1cc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)ccc1S(=O)(=O)N[C@@H]1CCCC(Oc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C38H36BrFN8O8S/c1-19-17-21(43-38-42-18-24(39)34(46-38)44-26-9-4-8-25(40)32(26)33(41)50)12-15-29(19)57(54,55)47-20-5-2-6-22(13-11-20)56-28-10-3-7-23-31(28)37(53)48(36(23)52)27-14-16-30(49)45-35(27)51/h3-4,7-10,12,15,17-18,20,22,27,47H,2,5-6,11,13-14,16H2,1H3,(H2,41,50)(H,45,49,51)(H2,42,43,44,46)/t20-,22?,27?/m1/s1
• InChIKey: UUXNQUGDFCILRV-UNYPOBEMSA-N
• XLogP: 4.73
• TPSA: 231.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.72
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
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-[[(1R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxycycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[4-[[(1R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxycycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155706034) is 2-[[5-bromo-2-[4-[[(1R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxycycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

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

The canonical SMILES for 2-[[5-bromo-2-[4-[[(1R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxycycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is Cc1cc(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)ccc1S(=O)(=O)N[C@@H]1CCCC(Oc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is UUXNQUGDFCILRV-UNYPOBEMSA-N. The full InChI is InChI=1S/C38H36BrFN8O8S/c1-19-17-21(43-38-42-18-24(39)34(46-38)44-26-9-4-8-25(40)32(26)33(41)50)12-15-29(19)57(54,55)47-20-5-2-6-22(13-11-20)56-28-10-3-7-23-31(28)37(53)48(36(23)52)27-14-16-30(49)45-35(27)51/h3-4,7-10,12,15,17-18,20,22,27,47H,2,5-6,11,13-14,16H2,1H3,(H2,41,50)(H,45,49,51)(H2,42,43,44,46)/t20-,22?,27?/m1/s1.

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

2-[[5-bromo-2-[4-[[(1R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxycycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 863.72 g/mol, XLogP of 4.73, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[4-[[(1R)-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxycycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155706034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).