N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide

C43H48F3N9O6S — CID 164588167

About N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide

N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (PubChem CID 164588167) has the molecular formula C43H48F3N9O6S and a molecular weight of 875.97 g/mol. Its IUPAC name is N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 164588167
• Molecular Formula: C43H48F3N9O6S
• Molecular Weight: 875.97 g/mol
• Exact Mass: 875.34
• IUPAC Name: N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide
• SMILES: Cc1cnc(Nc2cc(F)c(C3CCN(CCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(F)c2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C43H48F3N9O6S/c1-24-23-48-42(52-38(24)49-26-10-11-29(44)33(22-26)53-62(60,61)43(2,3)4)50-27-20-30(45)36(31(46)21-27)25-14-18-54(19-15-25)17-6-5-16-47-32-9-7-8-28-37(32)41(59)55(40(28)58)34-12-13-35(56)51-39(34)57/h7-11,20-23,25,34,47,53H,5-6,12-19H2,1-4H3,(H,51,56,57)(H2,48,49,50,52)
• InChIKey: JJEONKYAKOZBOT-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 194.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.97
LogP ≤ 5	6.70
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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide (CID 164588167) is N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2cc(F)c(C3CCN(CCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

The InChIKey is JJEONKYAKOZBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F3N9O6S/c1-24-23-48-42(52-38(24)49-26-10-11-29(44)33(22-26)53-62(60,61)43(2,3)4)50-27-20-30(45)36(31(46)21-27)25-14-18-54(19-15-25)17-6-5-16-47-32-9-7-8-28-37(32)41(59)55(40(28)58)34-12-13-35(56)51-39(34)57/h7-11,20-23,25,34,47,53H,5-6,12-19H2,1-4H3,(H,51,56,57)(H2,48,49,50,52).

What are the key properties of N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide?

N-[5-[[2-[4-[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 875.97 g/mol, XLogP of 6.70, 14 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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperidin-4-yl]-3,5-difluoroanilino]-5-methylpyrimidin-4-yl]amino]-2-fluorophenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 164588167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).