N-[6-[[5-bromo-2-[4-[4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C49H58BrN13O7S — CID 176569058

About N-[6-[[5-bromo-2-[4-[4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]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-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 176569058) has the molecular formula C49H58BrN13O7S and a molecular weight of 1053.06 g/mol. Its IUPAC name is N-[6-[[5-bromo-2-[4-[4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]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-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 176569058
• Molecular Formula: C49H58BrN13O7S
• Molecular Weight: 1053.06 g/mol
• Exact Mass: 1051.35
• IUPAC Name: N-[6-[[5-bromo-2-[4-[4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]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(CC3CCN(c4cccc5c4oc(=O)n5C4CCC(=O)NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C49H58BrN13O7S/c1-4-31-26-36(55-48-53-28-33(50)46(57-48)54-35-9-8-34-43(52-17-16-51-34)44(35)58-71(3,67)68)41(69-2)27-40(31)62-20-14-32(15-21-62)60-24-22-59(23-25-60)29-30-12-18-61(19-13-30)37-6-5-7-38-45(37)70-49(66)63(38)39-10-11-42(64)56-47(39)65/h5-9,16-17,26-28,30,32,39,58H,4,10-15,18-25,29H2,1-3H3,(H,56,64,65)(H2,53,54,55,57)
• InChIKey: NZQRIMALDACGOD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 225.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.06
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]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-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 176569058) is N-[6-[[5-bromo-2-[4-[4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]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-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]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-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]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(CC3CCN(c4cccc5c4oc(=O)n5C4CCC(=O)NC4=O)CC3)CC2)CC1.

What is the InChIKey of N-[6-[[5-bromo-2-[4-[4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide?

The InChIKey is NZQRIMALDACGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58BrN13O7S/c1-4-31-26-36(55-48-53-28-33(50)46(57-48)54-35-9-8-34-43(52-17-16-51-34)44(35)58-71(3,67)68)41(69-2)27-40(31)62-20-14-32(15-21-62)60-24-22-59(23-25-60)29-30-12-18-61(19-13-30)37-6-5-7-38-45(37)70-49(66)63(38)39-10-11-42(64)56-47(39)65/h5-9,16-17,26-28,30,32,39,58H,4,10-15,18-25,29H2,1-3H3,(H,56,64,65)(H2,53,54,55,57).

What are the key properties of N-[6-[[5-bromo-2-[4-[4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]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-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 1053.06 g/mol, XLogP of 6.00, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-bromo-2-[4-[4-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 176569058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).