N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C48H59N13O6S — CID 176569011

About N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 176569011) has the molecular formula C48H59N13O6S and a molecular weight of 946.15 g/mol. Its IUPAC name is N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 176569011
• Molecular Formula: C48H59N13O6S
• Molecular Weight: 946.15 g/mol
• Exact Mass: 945.44
• IUPAC Name: N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: CCc1cc(Nc2ncc(C)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3cccc4c3n(CC)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1
• InChI: InChI=1S/C48H59N13O6S/c1-6-31-27-36(53-47-51-29-30(3)45(55-47)52-35-12-11-34-42(50-19-18-49-34)43(35)56-68(5,65)66)40(67-4)28-39(31)59-21-16-33(17-22-59)58-25-23-57(24-26-58)20-15-32-9-8-10-37-44(32)60(7-2)48(64)61(37)38-13-14-41(62)54-46(38)63/h8-12,18-19,27-29,33,38,56H,6-7,13-17,20-26H2,1-5H3,(H,54,62,63)(H2,51,52,53,55)
• InChIKey: GPHNCGNUGJVNBZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 213.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.15
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The IUPAC name of N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 176569011) is N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The canonical SMILES for N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is CCc1cc(Nc2ncc(C)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3cccc4c3n(CC)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1.

What is the InChIKey of N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The InChIKey is GPHNCGNUGJVNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N13O6S/c1-6-31-27-36(53-47-51-29-30(3)45(55-47)52-35-12-11-34-42(50-19-18-49-34)43(35)56-68(5,65)66)40(67-4)28-39(31)59-21-16-33(17-22-59)58-25-23-57(24-26-58)20-15-32-9-8-10-37-44(32)60(7-2)48(64)61(37)38-13-14-41(62)54-46(38)63/h8-12,18-19,27-29,33,38,56H,6-7,13-17,20-26H2,1-5H3,(H,54,62,63)(H2,51,52,53,55).

What are the key properties of N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 946.15 g/mol, XLogP of 5.10, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[4-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-ethyl-2-oxobenzimidazol-4-yl]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 176569011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).