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

C45H63N11O7S — CID 166071805

About 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-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-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]pentyl]acetamide (PubChem CID 166071805) has the molecular formula C45H63N11O7S and a molecular weight of 902.14 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-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-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-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]pentyl]acetamide
• PubChem CID: 166071805
• Molecular Formula: C45H63N11O7S
• Molecular Weight: 902.14 g/mol
• Exact Mass: 901.46
• IUPAC Name: 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]pentyl]acetamide
• SMILES: Cc1cnc(Nc2ccc(N3CCN(CC(=O)NCCCCCNc4cccc5c4C(O)N(C4CCC(O)NC4O)C5O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C45H63N11O7S/c1-29-27-48-44(52-40(29)49-31-10-8-11-33(26-31)64(62,63)53-45(2,3)4)50-30-14-16-32(17-15-30)55-24-22-54(23-25-55)28-38(58)47-21-7-5-6-20-46-35-13-9-12-34-39(35)43(61)56(42(34)60)36-18-19-37(57)51-41(36)59/h8-17,26-27,36-37,41-43,46,51,53,57,59-61H,5-7,18-25,28H2,1-4H3,(H,47,58)(H2,48,49,50,52)
• InChIKey: ZFAZLGDNRMBMMV-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 239.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.14
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-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-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]pentyl]acetamide (CID 166071805) is 2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[5-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-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-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-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-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]pentyl]acetamide is Cc1cnc(Nc2ccc(N3CCN(CC(=O)NCCCCCNc4cccc5c4C(O)N(C4CCC(O)NC4O)C5O)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-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]pentyl]acetamide?

The InChIKey is ZFAZLGDNRMBMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N11O7S/c1-29-27-48-44(52-40(29)49-31-10-8-11-33(26-31)64(62,63)53-45(2,3)4)50-30-14-16-32(17-15-30)55-24-22-54(23-25-55)28-38(58)47-21-7-5-6-20-46-35-13-9-12-34-39(35)43(61)56(42(34)60)36-18-19-37(57)51-41(36)59/h8-17,26-27,36-37,41-43,46,51,53,57,59-61H,5-7,18-25,28H2,1-4H3,(H,47,58)(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-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-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-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]pentyl]acetamide has a molecular weight of 902.14 g/mol, XLogP of 3.56, 17 rotatable bonds, 10 hydrogen bond donors, and 16 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-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]pentyl]acetamide is sourced from PubChem (CID 166071805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).