2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

C43H50N10O7S — CID 175185914

About 2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 175185914) has the molecular formula C43H50N10O7S and a molecular weight of 851.00 g/mol. Its IUPAC name is 2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 175185914
• Molecular Formula: C43H50N10O7S
• Molecular Weight: 851.00 g/mol
• Exact Mass: 850.36
• IUPAC Name: 2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C(=O)CCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1C(C)(C)C
• InChI: InChI=1S/C43H50N10O7S/c1-26-25-46-42(50-38(26)48-32-8-7-9-34(61(44,59)60)37(32)43(2,3)4)47-27-11-14-29(15-12-27)51-20-22-52(23-21-51)36(55)10-5-6-19-45-28-13-16-30-31(24-28)41(58)53(40(30)57)33-17-18-35(54)49-39(33)56/h7-9,11-16,24-25,33,45H,5-6,10,17-23H2,1-4H3,(H2,44,59,60)(H,49,54,56)(H2,46,47,48,50)
• InChIKey: SDIHOVNWKHUFAN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 229.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.00
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (CID 175185914) is 2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

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

The canonical SMILES for 2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(C(=O)CCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1C(C)(C)C.

What is the InChIKey of 2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is SDIHOVNWKHUFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N10O7S/c1-26-25-46-42(50-38(26)48-32-8-7-9-34(61(44,59)60)37(32)43(2,3)4)47-27-11-14-29(15-12-27)51-20-22-52(23-21-51)36(55)10-5-6-19-45-28-13-16-30-31(24-28)41(58)53(40(30)57)33-17-18-35(54)49-39(33)56/h7-9,11-16,24-25,33,45H,5-6,10,17-23H2,1-4H3,(H2,44,59,60)(H,49,54,56)(H2,46,47,48,50).

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

2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 851.00 g/mol, XLogP of 4.55, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3-[[2-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentanoyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 175185914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).