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

C42H46BrF2N11O5S — CID 176569052

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

N-[6-[[5-bromo-2-[4-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 176569052) has the molecular formula C42H46BrF2N11O5S and a molecular weight of 934.87 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[4-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[5-bromo-2-[4-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 176569052
• Molecular Formula: C42H46BrF2N11O5S
• Molecular Weight: 934.87 g/mol
• Exact Mass: 933.26
• IUPAC Name: N-[6-[[5-bromo-2-[4-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1
• InChI: InChI=1S/C42H46BrF2N11O5S/c1-4-24-19-33(50-42-48-23-28(43)40(52-42)49-32-7-6-31-38(47-12-11-46-31)39(32)53-62(3,59)60)35(61-2)22-34(24)56-13-9-25(10-14-56)54-15-17-55(18-16-54)26-20-29(44)37(30(45)21-26)27-5-8-36(57)51-41(27)58/h6-7,11-12,19-23,25,27,53H,4-5,8-10,13-18H2,1-3H3,(H,51,57,58)(H2,48,49,50,52)
• InChIKey: QLNDHOHKVAFWIE-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 186.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.87
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-[[5-bromo-2-[4-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 176569052) is N-[6-[[5-bromo-2-[4-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide.

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

The canonical SMILES for N-[6-[[5-bromo-2-[4-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1.

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

The InChIKey is QLNDHOHKVAFWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46BrF2N11O5S/c1-4-24-19-33(50-42-48-23-28(43)40(52-42)49-32-7-6-31-38(47-12-11-46-31)39(32)53-62(3,59)60)35(61-2)22-34(24)56-13-9-25(10-14-56)54-15-17-55(18-16-54)26-20-29(44)37(30(45)21-26)27-5-8-36(57)51-41(27)58/h6-7,11-12,19-23,25,27,53H,4-5,8-10,13-18H2,1-3H3,(H,51,57,58)(H2,48,49,50,52).

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

N-[6-[[5-bromo-2-[4-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 934.87 g/mol, XLogP of 6.20, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[4-[4-[4-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 176569052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).