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

C45H54ClFN10O8S — CID 171491730

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

N-[2-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-oxo-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide (PubChem CID 171491730) has the molecular formula C45H54ClFN10O8S and a molecular weight of 949.51 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-oxo-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-oxo-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
• PubChem CID: 171491730
• Molecular Formula: C45H54ClFN10O8S
• Molecular Weight: 949.51 g/mol
• Exact Mass: 948.35
• IUPAC Name: N-[2-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-oxo-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccc(OC)cc3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(CCOc3c(F)ccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C45H54ClFN10O8S/c1-5-27-22-36(50-45-48-25-32(46)42(52-45)49-34-9-6-29(63-2)23-35(34)53-66(4,61)62)39(64-3)24-38(27)56-14-12-28(13-15-56)55-18-16-54(17-19-55)20-21-65-41-31-26-57(37-10-11-40(58)51-43(37)59)44(60)30(31)7-8-33(41)47/h6-9,22-25,28,37,53H,5,10-21,26H2,1-4H3,(H,51,58,59)(H2,48,49,50,52)
• InChIKey: CYPGPSXYEXREJQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 199.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.51
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-oxo-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide (CID 171491730) is N-[2-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-oxo-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-oxo-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide?

The canonical SMILES for N-[2-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-oxo-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide is CCc1cc(Nc2ncc(Cl)c(Nc3ccc(OC)cc3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(CCOc3c(F)ccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

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

The InChIKey is CYPGPSXYEXREJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54ClFN10O8S/c1-5-27-22-36(50-45-48-25-32(46)42(52-45)49-34-9-6-29(63-2)23-35(34)53-66(4,61)62)39(64-3)24-38(27)56-14-12-28(13-15-56)55-18-16-54(17-19-55)20-21-65-41-31-26-57(37-10-11-40(58)51-43(37)59)44(60)30(31)7-8-33(41)47/h6-9,22-25,28,37,53H,5,10-21,26H2,1-4H3,(H,51,58,59)(H2,48,49,50,52).

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

N-[2-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-oxo-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide has a molecular weight of 949.51 g/mol, XLogP of 5.13, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-oxo-3H-isoindol-4-yl]oxy]ethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 171491730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).