4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide

C106H134N20O21S2 — CID 165056526

About 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide

4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide (PubChem CID 165056526) has the molecular formula C106H134N20O21S2 and a molecular weight of 2088.49 g/mol. Its IUPAC name is 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide.

Molecular Properties

• Compound Name: 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide
• PubChem CID: 165056526
• Molecular Formula: C106H134N20O21S2
• Molecular Weight: 2088.49 g/mol
• Exact Mass: 2086.95
• IUPAC Name: 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide
• SMILES: CCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.Cc1cnc(Nc2ccc(N3CCN(C(=O)CCC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C(=O)CCC(=O)O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
• InChI: InChI=1S/C52H65N11O10S.C30H38N6O5S.C24H31N3O6/c1-34-32-55-51(59-47(34)56-36-13-11-14-38(31-36)74(71,72)60-52(2,3)4)57-35-17-19-37(20-18-35)61-27-29-62(30-28-61)45(67)24-23-42(64)53-25-9-7-5-6-8-10-26-54-44(66)33-73-41-16-12-15-39-46(41)50(70)63(49(39)69)40-21-22-43(65)58-48(40)68;1-21-19-31-29(34-28(21)32-23-6-5-7-25(18-23)42(40,41)20-30(2,3)4)33-22-8-10-24(11-9-22)35-14-16-36(17-15-35)26(37)12-13-27(38)39;1-2-3-4-5-6-7-8-14-25-20(29)15-33-18-11-9-10-16-21(18)24(32)27(23(16)31)17-12-13-19(28)26-22(17)30/h11-20,31-32,40,60H,5-10,21-30,33H2,1-4H3,(H,53,64)(H,54,66)(H,58,65,68)(H2,55,56,57,59);5-11,18-19H,12-17,20H2,1-4H3,(H,38,39)(H2,31,32,33,34);9-11,17H,2-8,12-15H2,1H3,(H,25,29)(H,26,28,30)
• InChIKey: QNCBFKXORKEYEH-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 537.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.49
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

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 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide?

The IUPAC name of 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide (CID 165056526) is 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide.

What is the SMILES notation for 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide?

The canonical SMILES for 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide is CCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.Cc1cnc(Nc2ccc(N3CCN(C(=O)CCC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C(=O)CCC(=O)O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.

What is the InChIKey of 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide?

The InChIKey is QNCBFKXORKEYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65N11O10S.C30H38N6O5S.C24H31N3O6/c1-34-32-55-51(59-47(34)56-36-13-11-14-38(31-36)74(71,72)60-52(2,3)4)57-35-17-19-37(20-18-35)61-27-29-62(30-28-61)45(67)24-23-42(64)53-25-9-7-5-6-8-10-26-54-44(66)33-73-41-16-12-15-39-46(41)50(70)63(49(39)69)40-21-22-43(65)58-48(40)68;1-21-19-31-29(34-28(21)32-23-6-5-7-25(18-23)42(40,41)20-30(2,3)4)33-22-8-10-24(11-9-22)35-14-16-36(17-15-35)26(37)12-13-27(38)39;1-2-3-4-5-6-7-8-14-25-20(29)15-33-18-11-9-10-16-21(18)24(32)27(23(16)31)17-12-13-19(28)26-22(17)30/h11-20,31-32,40,60H,5-10,21-30,33H2,1-4H3,(H,53,64)(H,54,66)(H,58,65,68)(H2,55,56,57,59);5-11,18-19H,12-17,20H2,1-4H3,(H,38,39)(H2,31,32,33,34);9-11,17H,2-8,12-15H2,1H3,(H,25,29)(H,26,28,30).

What are the key properties of 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide?

4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide has a molecular weight of 2088.49 g/mol, XLogP of 11.77, 45 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide;4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanoic acid;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-nonylacetamide is sourced from PubChem (CID 165056526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).