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

C45H52ClFN10O7S — CID 164588091

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

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 164588091) has the molecular formula C45H52ClFN10O7S and a molecular weight of 931.49 g/mol. Its IUPAC name is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide
• PubChem CID: 164588091
• Molecular Formula: C45H52ClFN10O7S
• Molecular Weight: 931.49 g/mol
• Exact Mass: 930.34
• IUPAC Name: 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide
• SMILES: Cc1cnc(Nc2ccc(C(=O)NC3CCN(CCCCCNc4cccc5c4C(=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/C45H52ClFN10O7S/c1-26-25-49-44(54-39(26)50-29-12-14-32(46)35(24-29)55-65(63,64)45(2,3)4)52-28-11-13-30(33(47)23-28)40(59)51-27-17-21-56(22-18-27)20-7-5-6-19-48-34-10-8-9-31-38(34)43(62)57(42(31)61)36-15-16-37(58)53-41(36)60/h8-14,23-25,27,36,48,55H,5-7,15-22H2,1-4H3,(H,51,59)(H,53,58,60)(H2,49,50,52,54)
• InChIKey: CFXIIVPCRHGCQF-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 223.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	931.49
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide?

The IUPAC name of 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide (CID 164588091) is 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide?

The canonical SMILES for 4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide is Cc1cnc(Nc2ccc(C(=O)NC3CCN(CCCCCNc4cccc5c4C(=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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide?

The InChIKey is CFXIIVPCRHGCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClFN10O7S/c1-26-25-49-44(54-39(26)50-29-12-14-32(46)35(24-29)55-65(63,64)45(2,3)4)52-28-11-13-30(33(47)23-28)40(59)51-27-17-21-56(22-18-27)20-7-5-6-19-48-34-10-8-9-31-38(34)43(62)57(42(31)61)36-15-16-37(58)53-41(36)60/h8-14,23-25,27,36,48,55H,5-7,15-22H2,1-4H3,(H,51,59)(H,53,58,60)(H2,49,50,52,54).

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

4-[[4-[3-(tert-butylsulfonylamino)-4-chloroanilino]-5-methylpyrimidin-2-yl]amino]-N-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 931.49 g/mol, XLogP of 6.48, 16 rotatable bonds, 6 hydrogen bond donors, and 13 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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 164588091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).