4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane

C99H119N17O17S2 — CID 158829762

IUPAC4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane
SMILESC.C=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCC(=O)N4CCN(c5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCC(=O)CCC(=O)N4CCN(c5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C51H61N9O9S.C47H54N8O8S.CH4/c1-33-30-53-50(57-46(33)55-36-11-9-13-39(29-36)70(67,68)32-51(3,4)5)56-35-17-19-37(20-18-35)58-25-27-59(28-26-58)44(63)23-21-38(61)12-7-6-8-24-52-43(62)31-69-42-15-10-14-40-45(42)49(66)60(48(40)65)41-22-16-34(2)54-47(41)64;1-30-27-48-46(52-42(30)50-33-10-8-12-36(26-33)64(61,62)29-47(3,4)5)51-32-17-19-34(20-18-32)53-22-24-54(25-23-53)40(57)15-7-6-11-35(56)28-63-39-14-9-13-37-41(39)45(60)55(44(37)59)38-21-16-31(2)49-43(38)58;/h9-11,13-15,17-20,29-30,41H,2,6-8,12,16,21-28,31-32H2,1,3-5H3,(H,52,62)(H,54,64)(H2,53,55,56,57);8-10,12-14,17-20,26-27,38H,2,6-7,11,15-16,21-25,28-29H2,1,3-5H3,(H,49,58)(H2,48,50,51,52);1H4
InChIKeyIWWYIKBNQWQGOZ-UHFFFAOYSA-N
MW1883.28 g/mol
LogP13.21
Rot. Bonds36

About 4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane

4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane (PubChem CID 158829762) has the molecular formula C99H119N17O17S2 and a molecular weight of 1883.28 g/mol. Its IUPAC name is 4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane.

Molecular Properties

Compound Name4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane
PubChem CID158829762
Molecular FormulaC99H119N17O17S2
Molecular Weight1883.28 g/mol
Exact Mass1881.84
IUPAC Name4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane
SMILESC.C=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCC(=O)N4CCN(c5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCC(=O)CCC(=O)N4CCN(c5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C51H61N9O9S.C47H54N8O8S.CH4/c1-33-30-53-50(57-46(33)55-36-11-9-13-39(29-36)70(67,68)32-51(3,4)5)56-35-17-19-37(20-18-35)58-25-27-59(28-26-58)44(63)23-21-38(61)12-7-6-8-24-52-43(62)31-69-42-15-10-14-40-45(42)49(66)60(48(40)65)41-22-16-34(2)54-47(41)64;1-30-27-48-46(52-42(30)50-33-10-8-12-36(26-33)64(61,62)29-47(3,4)5)51-32-17-19-34(20-18-32)53-22-24-54(25-23-53)40(57)15-7-6-11-35(56)28-63-39-14-9-13-37-41(39)45(60)55(44(37)59)38-21-16-31(2)49-43(38)58;/h9-11,13-15,17-20,29-30,41H,2,6-8,12,16,21-28,31-32H2,1,3-5H3,(H,52,62)(H,54,64)(H2,53,55,56,57);8-10,12-14,17-20,26-27,38H,2,6-7,11,15-16,21-25,28-29H2,1,3-5H3,(H,49,58)(H2,48,50,51,52);1H4
InChIKeyIWWYIKBNQWQGOZ-UHFFFAOYSA-N
XLogP13.21
TPSA429.72 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001883.28
LogP ≤ 513.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

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'}

Analyze 4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane with MolForge

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Related Compounds

N-(7-((R)-3-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)piperidin-1-yl)heptyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamide
CID 155235839
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 162644897
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethyl]propanamide
CID 162650099
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]propanamide
CID 162654480
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]propanamide
CID 162654818
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]propanamide
CID 162659340
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]propanamide
CID 162665432
N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 153268293
N-(7-((R)-3-((5-chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)piperidin-1-yl)heptyl)-2-((2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamide
CID 155388076
4-[7-[4-[4-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]butyl]triazol-1-yl]heptoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172446479
N-[7-[(3S)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]heptyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 172455423
4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide
CID 124190490

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane?
The IUPAC name of 4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane (CID 158829762) is 4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane.
What is the SMILES notation for 4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane?
The canonical SMILES for 4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane is C.C=C1CCC(N2C(=O)c3cccc(OCC(=O)CCCCC(=O)N4CCN(c5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCC(=O)CCC(=O)N4CCN(c5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane?
The InChIKey is IWWYIKBNQWQGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61N9O9S.C47H54N8O8S.CH4/c1-33-30-53-50(57-46(33)55-36-11-9-13-39(29-36)70(67,68)32-51(3,4)5)56-35-17-19-37(20-18-35)58-25-27-59(28-26-58)44(63)23-21-38(61)12-7-6-8-24-52-43(62)31-69-42-15-10-14-40-45(42)49(66)60(48(40)65)41-22-16-34(2)54-47(41)64;1-30-27-48-46(52-42(30)50-33-10-8-12-36(26-33)64(61,62)29-47(3,4)5)51-32-17-19-34(20-18-32)53-22-24-54(25-23-53)40(57)15-7-6-11-35(56)28-63-39-14-9-13-37-41(39)45(60)55(44(37)59)38-21-16-31(2)49-43(38)58;/h9-11,13-15,17-20,29-30,41H,2,6-8,12,16,21-28,31-32H2,1,3-5H3,(H,52,62)(H,54,64)(H2,53,55,56,57);8-10,12-14,17-20,26-27,38H,2,6-7,11,15-16,21-25,28-29H2,1,3-5H3,(H,49,58)(H2,48,50,51,52);1H4.
What are the key properties of 4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane?
4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane has a molecular weight of 1883.28 g/mol, XLogP of 13.21, 36 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2,7-dioxoheptoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;N-[9-[4-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-6,9-dioxononyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;methane is sourced from PubChem (CID 158829762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).