4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide

C44H50ClFN10O8S — CID 164588085

About 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 164588085) has the molecular formula C44H50ClFN10O8S and a molecular weight of 933.46 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide
• PubChem CID: 164588085
• Molecular Formula: C44H50ClFN10O8S
• Molecular Weight: 933.46 g/mol
• Exact Mass: 932.32
• IUPAC Name: 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide
• SMILES: Cc1cnc(Nc2ccc(C(=O)NC3CCN(CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C44H50ClFN10O8S/c1-25-24-48-43(53-38(25)49-28-9-11-31(45)34(23-28)54-65(62,63)44(2,3)4)51-27-8-10-29(32(46)22-27)39(58)50-26-14-17-55(18-15-26)19-21-64-20-16-47-33-7-5-6-30-37(33)42(61)56(41(30)60)35-12-13-36(57)52-40(35)59/h5-11,22-24,26,35,47,54H,12-21H2,1-4H3,(H,50,58)(H,52,57,59)(H2,48,49,51,53)
• InChIKey: KCFHGRMNFAUFBG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 233.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	933.46
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide?

The IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide (CID 164588085) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide.

What is the SMILES notation for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide?

The canonical SMILES for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(CCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1.

What is the InChIKey of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide?

The InChIKey is KCFHGRMNFAUFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClFN10O8S/c1-25-24-48-43(53-38(25)49-28-9-11-31(45)34(23-28)54-65(62,63)44(2,3)4)51-27-8-10-29(32(46)22-27)39(58)50-26-14-17-55(18-15-26)19-21-64-20-16-47-33-7-5-6-30-37(33)42(61)56(41(30)60)35-12-13-36(57)52-40(35)59/h5-11,22-24,26,35,47,54H,12-21H2,1-4H3,(H,50,58)(H,52,57,59)(H2,48,49,51,53).

What are the key properties of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide?

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 933.46 g/mol, XLogP of 5.33, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 164588085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).