2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide

C45H55N11O7S — CID 155178247

About 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide

2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide (PubChem CID 155178247) has the molecular formula C45H55N11O7S and a molecular weight of 894.07 g/mol. Its IUPAC name is 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide
• PubChem CID: 155178247
• Molecular Formula: C45H55N11O7S
• Molecular Weight: 894.07 g/mol
• Exact Mass: 893.40
• IUPAC Name: 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide
• SMILES: Cc1cnc(Nc2ccc(N3CCN(CC(=O)NCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C45H55N11O7S/c1-29-27-48-44(52-40(29)49-32-9-8-10-34(25-32)64(62,63)53-45(2,3)4)50-30-11-14-33(15-12-30)55-23-21-54(22-24-55)28-39(58)47-20-7-5-6-19-46-31-13-16-35-36(26-31)43(61)56(42(35)60)37-17-18-38(57)51-41(37)59/h8-16,25-27,37,46,53H,5-7,17-24,28H2,1-4H3,(H,47,58)(H,51,57,59)(H2,48,49,50,52)
• InChIKey: WNKQRBACXSFVTH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 227.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.07
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide?

The IUPAC name of 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide (CID 155178247) is 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide.

What is the SMILES notation for 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide?

The canonical SMILES for 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide is Cc1cnc(Nc2ccc(N3CCN(CC(=O)NCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide?

The InChIKey is WNKQRBACXSFVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N11O7S/c1-29-27-48-44(52-40(29)49-32-9-8-10-34(25-32)64(62,63)53-45(2,3)4)50-30-11-14-33(15-12-30)55-23-21-54(22-24-55)28-39(58)47-20-7-5-6-19-46-31-13-16-35-36(26-31)43(61)56(42(35)60)37-17-18-38(57)51-41(37)59/h8-16,25-27,37,46,53H,5-7,17-24,28H2,1-4H3,(H,47,58)(H,51,57,59)(H2,48,49,50,52).

What are the key properties of 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide?

2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide has a molecular weight of 894.07 g/mol, XLogP of 4.27, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl]acetamide is sourced from PubChem (CID 155178247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).