4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,4-dioxocyclohexyl)-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;methane

C109H143N19O21S2 — CID 160743268

IUPAC4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,4-dioxocyclohexyl)-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;methane
SMILESC.C.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)CC4=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
InChIInChI=1S/C53H66N10O10S.C30H38N6O5S.C24H31N3O6.2CH4/c1-35-33-56-52(59-49(35)57-37-13-11-14-40(31-37)74(71,72)60-53(2,3)4)58-36-17-19-38(20-18-36)61-27-29-62(30-28-61)47(68)24-23-45(66)54-25-9-7-5-6-8-10-26-55-46(67)34-73-44-16-12-15-41-48(44)51(70)63(50(41)69)42-22-21-39(64)32-43(42)65;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;;/h11-20,31,33,42,60H,5-10,21-30,32,34H2,1-4H3,(H,54,66)(H,55,67)(H2,56,57,58,59);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);2*1H4
InChIKeyRVWFESUXTVFXCC-UHFFFAOYSA-N
MW2119.59 g/mol
LogP13.93
Rot. Bonds45

About 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,4-dioxocyclohexyl)-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;methane

4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,4-dioxocyclohexyl)-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;methane (PubChem CID 160743268) has the molecular formula C109H143N19O21S2 and a molecular weight of 2119.59 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-(2,4-dioxocyclohexyl)-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;methane.

Molecular Properties

Compound Name4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,4-dioxocyclohexyl)-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;methane
PubChem CID160743268
Molecular FormulaC109H143N19O21S2
Molecular Weight2119.59 g/mol
Exact Mass2118.01
IUPAC Name4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,4-dioxocyclohexyl)-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;methane
SMILESC.C.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)CC4=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
InChIInChI=1S/C53H66N10O10S.C30H38N6O5S.C24H31N3O6.2CH4/c1-35-33-56-52(59-49(35)57-37-13-11-14-40(31-37)74(71,72)60-53(2,3)4)58-36-17-19-38(20-18-36)61-27-29-62(30-28-61)47(68)24-23-45(66)54-25-9-7-5-6-8-10-26-55-46(67)34-73-44-16-12-15-41-48(44)51(70)63(50(41)69)42-22-21-39(64)32-43(42)65;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;;/h11-20,31,33,42,60H,5-10,21-30,32,34H2,1-4H3,(H,54,66)(H,55,67)(H2,56,57,58,59);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);2*1H4
InChIKeyRVWFESUXTVFXCC-UHFFFAOYSA-N
XLogP13.93
TPSA525.22 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds45
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002119.59
LogP ≤ 513.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,4-dioxocyclohexyl)-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;methane with MolForge

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Related Compounds

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
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
N-[13-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-10,13-dioxotridecyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 159592951
N-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 167418541
N-tert-butyl-3-[[2-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 155177694
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
2-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]acetamide
CID 167418647
N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 168872339
2-[4-[4-[[4-(3-tert-butylsulfinamoylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]acetamide
CID 167418693
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide
CID 163732964
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[4-[4-[4-[[5-(3-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperazin-1-yl]-4-oxobutyl]acetamide
CID 170751085
6-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexanamide
CID 149067359

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-(2,4-dioxocyclohexyl)-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;methane?
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-(2,4-dioxocyclohexyl)-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;methane (CID 160743268) is 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,4-dioxocyclohexyl)-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;methane.
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-(2,4-dioxocyclohexyl)-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;methane?
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-(2,4-dioxocyclohexyl)-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;methane is C.C.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)CC4=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-(2,4-dioxocyclohexyl)-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;methane?
The InChIKey is RVWFESUXTVFXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66N10O10S.C30H38N6O5S.C24H31N3O6.2CH4/c1-35-33-56-52(59-49(35)57-37-13-11-14-40(31-37)74(71,72)60-53(2,3)4)58-36-17-19-38(20-18-36)61-27-29-62(30-28-61)47(68)24-23-45(66)54-25-9-7-5-6-8-10-26-55-46(67)34-73-44-16-12-15-41-48(44)51(70)63(50(41)69)42-22-21-39(64)32-43(42)65;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;;/h11-20,31,33,42,60H,5-10,21-30,32,34H2,1-4H3,(H,54,66)(H,55,67)(H2,56,57,58,59);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);2*1H4.
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-(2,4-dioxocyclohexyl)-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;methane?
4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,4-dioxocyclohexyl)-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;methane has a molecular weight of 2119.59 g/mol, XLogP of 13.93, 45 rotatable bonds, 10 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-(2,4-dioxocyclohexyl)-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;methane is sourced from PubChem (CID 160743268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).