2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C50H68BrFN10O16S — CID 155184671

About 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184671) has the molecular formula C50H68BrFN10O16S and a molecular weight of 1196.12 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 155184671
• Molecular Formula: C50H68BrFN10O16S
• Molecular Weight: 1196.12 g/mol
• Exact Mass: 1194.37
• IUPAC Name: 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br
• InChI: InChI=1S/C50H68BrFN10O16S/c51-36-33-56-50(60-46(36)58-39-6-2-4-37(52)44(39)45(53)65)57-34-9-14-61(15-10-34)79(69,70)32-13-55-41(63)11-16-71-18-20-73-22-24-75-26-28-77-30-31-78-29-27-76-25-23-74-21-19-72-17-12-54-38-5-1-3-35-43(38)49(68)62(48(35)67)40-7-8-42(64)59-47(40)66/h1-6,33-34,40,54H,7-32H2,(H2,53,65)(H,55,63)(H,59,64,66)(H2,56,57,58,60)
• InChIKey: WUZPWYCZGCXTDL-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 328.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.12
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184671) is 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ncc1Br.

What is the InChIKey of 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is WUZPWYCZGCXTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68BrFN10O16S/c51-36-33-56-50(60-46(36)58-39-6-2-4-37(52)44(39)45(53)65)57-34-9-14-61(15-10-34)79(69,70)32-13-55-41(63)11-16-71-18-20-73-22-24-75-26-28-77-30-31-78-29-27-76-25-23-74-21-19-72-17-12-54-38-5-1-3-35-43(38)49(68)62(48(35)67)40-7-8-42(64)59-47(40)66/h1-6,33-34,40,54H,7-32H2,(H2,53,65)(H,55,63)(H,59,64,66)(H2,56,57,58,60).

What are the key properties of 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 1196.12 g/mol, XLogP of 1.58, 38 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[[1-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).