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

C55H69N9O9S — CID 159592951

About 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

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 (PubChem CID 159592951) has the molecular formula C55H69N9O9S and a molecular weight of 1032.28 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159592951
• Molecular Formula: C55H69N9O9S
• Molecular Weight: 1032.28 g/mol
• Exact Mass: 1031.49
• IUPAC Name: 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
• SMILES: C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCCCCCC(=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
• InChI: InChI=1S/C55H69N9O9S/c1-37-34-57-54(61-50(37)59-40-15-13-17-43(33-40)74(71,72)36-55(3,4)5)60-39-21-23-41(24-22-39)62-29-31-63(32-30-62)48(67)27-25-42(65)16-11-9-7-6-8-10-12-28-56-47(66)35-73-46-19-14-18-44-49(46)53(70)64(52(44)69)45-26-20-38(2)58-51(45)68/h13-15,17-19,21-24,33-34,45H,2,6-12,16,20,25-32,35-36H2,1,3-5H3,(H,56,66)(H,58,68)(H2,57,59,60,61)
• InChIKey: PVAWLNRXSZCFLR-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 229.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.28
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCCCCCCC(=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 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?

The InChIKey is PVAWLNRXSZCFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H69N9O9S/c1-37-34-57-54(61-50(37)59-40-15-13-17-43(33-40)74(71,72)36-55(3,4)5)60-39-21-23-41(24-22-39)62-29-31-63(32-30-62)48(67)27-25-42(65)16-11-9-7-6-8-10-12-28-56-47(66)35-73-46-19-14-18-44-49(46)53(70)64(52(44)69)45-26-20-38(2)58-51(45)68/h13-15,17-19,21-24,33-34,45H,2,6-12,16,20,25-32,35-36H2,1,3-5H3,(H,56,66)(H,58,68)(H2,57,59,60,61).

What are the key properties of 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?

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 has a molecular weight of 1032.28 g/mol, XLogP of 7.79, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159592951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).