N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid

C91H102F3N19O20S2 — CID 159580229

About N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid

N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid (PubChem CID 159580229) has the molecular formula C91H102F3N19O20S2 and a molecular weight of 1903.06 g/mol. Its IUPAC name is N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid.

Molecular Properties

• Compound Name: N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid
• PubChem CID: 159580229
• Molecular Formula: C91H102F3N19O20S2
• Molecular Weight: 1903.06 g/mol
• Exact Mass: 1901.69
• IUPAC Name: N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C(=O)CCCNC(=O)C(F)(F)F)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C(=O)CCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C44H50N10O9S.C32H40F3N7O4S.C15H12N2O7/c1-27-25-46-43(50-39(27)47-29-8-5-9-31(24-29)64(61,62)51-44(2,3)4)48-28-13-15-30(16-14-28)52-20-22-53(23-21-52)37(57)12-7-19-45-36(56)26-63-34-11-6-10-32-38(34)42(60)54(41(32)59)33-17-18-35(55)49-40(33)58;1-22-20-37-30(40-28(22)38-24-7-5-8-26(19-24)47(45,46)21-31(2,3)4)39-23-10-12-25(13-11-23)41-15-17-42(18-16-41)27(43)9-6-14-36-29(44)32(33,34)35;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20/h5-6,8-11,13-16,24-25,33,51H,7,12,17-23,26H2,1-4H3,(H,45,56)(H,49,55,58)(H2,46,47,48,50);5,7-8,10-13,19-20H,6,9,14-18,21H2,1-4H3,(H,36,44)(H2,37,38,39,40);1-3,8H,4-6H2,(H,19,20)(H,16,18,21)
• InChIKey: MIXQWBVCYDHOHH-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 508.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1903.06
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

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 N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid?

The IUPAC name of N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid (CID 159580229) is N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid.

What is the SMILES notation for N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid?

The canonical SMILES for N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid is Cc1cnc(Nc2ccc(N3CCN(C(=O)CCCNC(=O)C(F)(F)F)CC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C(=O)CCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.O=C(O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid?

The InChIKey is MIXQWBVCYDHOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N10O9S.C32H40F3N7O4S.C15H12N2O7/c1-27-25-46-43(50-39(27)47-29-8-5-9-31(24-29)64(61,62)51-44(2,3)4)48-28-13-15-30(16-14-28)52-20-22-53(23-21-52)37(57)12-7-19-45-36(56)26-63-34-11-6-10-32-38(34)42(60)54(41(32)59)33-17-18-35(55)49-40(33)58;1-22-20-37-30(40-28(22)38-24-7-5-8-26(19-24)47(45,46)21-31(2,3)4)39-23-10-12-25(13-11-23)41-15-17-42(18-16-41)27(43)9-6-14-36-29(44)32(33,34)35;18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20/h5-6,8-11,13-16,24-25,33,51H,7,12,17-23,26H2,1-4H3,(H,45,56)(H,49,55,58)(H2,46,47,48,50);5,7-8,10-13,19-20H,6,9,14-18,21H2,1-4H3,(H,36,44)(H2,37,38,39,40);1-3,8H,4-6H2,(H,19,20)(H,16,18,21).

What are the key properties of N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid?

N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid has a molecular weight of 1903.06 g/mol, XLogP of 8.12, 30 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;N-[4-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]-2,2,2-trifluoroacetamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid is sourced from PubChem (CID 159580229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).