N-[6-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

C46H53ClN12O7S — CID 171491444

About N-[6-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide

N-[6-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (PubChem CID 171491444) has the molecular formula C46H53ClN12O7S and a molecular weight of 953.53 g/mol. Its IUPAC name is N-[6-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]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-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• PubChem CID: 171491444
• Molecular Formula: C46H53ClN12O7S
• Molecular Weight: 953.53 g/mol
• Exact Mass: 952.36
• IUPAC Name: N-[6-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(CCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C46H53ClN12O7S/c1-4-28-24-36(52-46-50-26-33(47)43(54-46)51-35-8-7-34-41(49-14-13-48-34)42(35)55-67(3,63)64)39(65-2)25-38(28)58-15-11-30(12-16-58)57-19-17-56(18-20-57)21-22-66-31-5-6-32-29(23-31)27-59(45(32)62)37-9-10-40(60)53-44(37)61/h5-8,13-14,23-26,30,37,55H,4,9-12,15-22,27H2,1-3H3,(H,53,60,61)(H2,50,51,52,54)
• InChIKey: GWYDLKQTUZIWAQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 216.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.53
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]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-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide (CID 171491444) is N-[6-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]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-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]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-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is CCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(CCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

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

The InChIKey is GWYDLKQTUZIWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClN12O7S/c1-4-28-24-36(52-46-50-26-33(47)43(54-46)51-35-8-7-34-41(49-14-13-48-34)42(35)55-67(3,63)64)39(65-2)25-38(28)58-15-11-30(12-16-58)57-19-17-56(18-20-57)21-22-66-31-5-6-32-29(23-31)27-59(45(32)62)37-9-10-40(60)53-44(37)61/h5-8,13-14,23-26,30,37,55H,4,9-12,15-22,27H2,1-3H3,(H,53,60,61)(H2,50,51,52,54).

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

N-[6-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide has a molecular weight of 953.53 g/mol, XLogP of 4.93, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide is sourced from PubChem (CID 171491444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).