N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

C41H46FN9O6S — CID 168872339

About N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 168872339) has the molecular formula C41H46FN9O6S and a molecular weight of 811.94 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 168872339
• Molecular Formula: C41H46FN9O6S
• Molecular Weight: 811.94 g/mol
• Exact Mass: 811.33
• IUPAC Name: N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: Cc1cnc(Nc2ccc(N3CCC(N(C)Cc4ccc5c(c4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C41H46FN9O6S/c1-24-22-43-40(47-36(24)44-27-7-6-8-30(21-27)58(56,57)48-41(2,3)4)45-26-10-12-29(13-11-26)50-19-17-28(18-20-50)49(5)23-25-9-14-31-34(35(25)42)39(55)51(38(31)54)32-15-16-33(52)46-37(32)53/h6-14,21-22,28,32,48H,15-20,23H2,1-5H3,(H,46,52,53)(H2,43,44,45,47)
• InChIKey: RXJYHRQCHUFTBS-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 186.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.94
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (CID 168872339) is N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCC(N(C)Cc4ccc5c(c4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is RXJYHRQCHUFTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN9O6S/c1-24-22-43-40(47-36(24)44-27-7-6-8-30(21-27)58(56,57)48-41(2,3)4)45-26-10-12-29(13-11-26)50-19-17-28(18-20-50)49(5)23-25-9-14-31-34(35(25)42)39(55)51(38(31)54)32-15-16-33(52)46-37(32)53/h6-14,21-22,28,32,48H,15-20,23H2,1-5H3,(H,46,52,53)(H2,43,44,45,47).

What are the key properties of N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 811.94 g/mol, XLogP of 4.99, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1,3-dioxoisoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 168872339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).