2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C44H54BrFN10O12S — CID 155184577

About 2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155184577) has the molecular formula C44H54BrFN10O12S and a molecular weight of 1045.94 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 155184577
• Molecular Formula: C44H54BrFN10O12S
• Molecular Weight: 1045.94 g/mol
• Exact Mass: 1044.28
• IUPAC Name: 2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC23CC3)ncc1Br
• InChI: InChI=1S/C44H54BrFN10O12S/c45-28-25-50-43(54-39(28)51-31-6-2-4-29(46)37(31)38(47)59)52-33-9-15-55(26-44(33)11-12-44)69(63,64)24-14-49-34(57)10-16-65-18-20-67-22-23-68-21-19-66-17-13-48-30-5-1-3-27-36(30)42(62)56(41(27)61)32-7-8-35(58)53-40(32)60/h1-6,25,32-33,48H,7-24,26H2,(H2,47,59)(H,49,57)(H,53,58,60)(H2,50,51,52,54)
• InChIKey: DNPGMVDUWSXIJA-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 291.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.94
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155184577) is 2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(NC2CCN(S(=O)(=O)CCNC(=O)CCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC23CC3)ncc1Br.

What is the InChIKey of 2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is DNPGMVDUWSXIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54BrFN10O12S/c45-28-25-50-43(54-39(28)51-31-6-2-4-29(46)37(31)38(47)59)52-33-9-15-55(26-44(33)11-12-44)69(63,64)24-14-49-34(57)10-16-65-18-20-67-22-23-68-21-19-66-17-13-48-30-5-1-3-27-36(30)42(62)56(41(27)61)32-7-8-35(58)53-40(32)60/h1-6,25,32-33,48H,7-24,26H2,(H2,47,59)(H,49,57)(H,53,58,60)(H2,50,51,52,54).

What are the key properties of 2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 1045.94 g/mol, XLogP of 1.90, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[[5-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylsulfonyl]-5-azaspiro[2.5]octan-8-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155184577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).