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

C38H37BrFN9O7S — CID 155184803

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

2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184803) has the molecular formula C38H37BrFN9O7S and a molecular weight of 862.74 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 155184803
• Molecular Formula: C38H37BrFN9O7S
• Molecular Weight: 862.74 g/mol
• Exact Mass: 861.17
• IUPAC Name: 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]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(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C38H37BrFN9O7S/c1-19-17-22(44-38-42-18-24(39)34(47-38)45-27-10-4-8-25(40)32(27)33(41)51)13-15-29(19)57(55,56)48-21-6-2-5-20(11-12-21)43-26-9-3-7-23-31(26)37(54)49(36(23)53)28-14-16-30(50)46-35(28)52/h3-4,7-10,13,15,17-18,20-21,28,43,48H,2,5-6,11-12,14,16H2,1H3,(H2,41,51)(H,46,50,52)(H2,42,44,45,47)/t20?,21-,28?/m0/s1
• InChIKey: PQULKVXPIMDJDJ-GTXVHKGBSA-N
• XLogP: 4.77
• TPSA: 234.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.74
LogP ≤ 5	4.77
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-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184803) is 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

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

The canonical SMILES for 2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]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(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is PQULKVXPIMDJDJ-GTXVHKGBSA-N. The full InChI is InChI=1S/C38H37BrFN9O7S/c1-19-17-22(44-38-42-18-24(39)34(47-38)45-27-10-4-8-25(40)32(27)33(41)51)13-15-29(19)57(55,56)48-21-6-2-5-20(11-12-21)43-26-9-3-7-23-31(26)37(54)49(36(23)53)28-14-16-30(50)46-35(28)52/h3-4,7-10,13,15,17-18,20-21,28,43,48H,2,5-6,11-12,14,16H2,1H3,(H2,41,51)(H,46,50,52)(H2,42,44,45,47)/t20?,21-,28?/m0/s1.

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

2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 862.74 g/mol, XLogP of 4.77, 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-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).