N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide

C43H50F3N9O6S — CID 164588161

About N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide

N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (PubChem CID 164588161) has the molecular formula C43H50F3N9O6S and a molecular weight of 877.99 g/mol. Its IUPAC name is N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 164588161
• Molecular Formula: C43H50F3N9O6S
• Molecular Weight: 877.99 g/mol
• Exact Mass: 877.36
• IUPAC Name: N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
• SMILES: Cc1cnc(Nc2cc(F)c(C3CCN(CCOCCNc4cccc5c4C(=O)N(C4CCCNC4=O)C5=O)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C43H50F3N9O6S/c1-25-24-49-42(52-38(25)50-27-10-11-30(44)34(23-27)53-62(59,60)43(2,3)4)51-28-21-31(45)36(32(46)22-28)26-12-16-54(17-13-26)18-20-61-19-15-47-33-8-5-7-29-37(33)41(58)55(40(29)57)35-9-6-14-48-39(35)56/h5,7-8,10-11,21-24,26,35,47,53H,6,9,12-20H2,1-4H3,(H,48,56)(H2,49,50,51,52)
• InChIKey: PNTLXPVHOJIYJV-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 186.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.99
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (CID 164588161) is N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2cc(F)c(C3CCN(CCOCCNc4cccc5c4C(=O)N(C4CCCNC4=O)C5=O)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1.

What is the InChIKey of N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

The InChIKey is PNTLXPVHOJIYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F3N9O6S/c1-25-24-49-42(52-38(25)50-27-10-11-30(44)34(23-27)53-62(59,60)43(2,3)4)51-28-21-31(45)36(32(46)22-28)26-12-16-54(17-13-26)18-20-61-19-15-47-33-8-5-7-29-37(33)41(58)55(40(29)57)35-9-6-14-48-39(35)56/h5,7-8,10-11,21-24,26,35,47,53H,6,9,12-20H2,1-4H3,(H,48,56)(H2,49,50,51,52).

What are the key properties of N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 877.99 g/mol, XLogP of 6.41, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[4-[1-[2-[2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]ethoxy]ethyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 164588161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).