N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C48H57FN8O5S2 — CID 172569867

About N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569867) has the molecular formula C48H57FN8O5S2 and a molecular weight of 909.17 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172569867
• Molecular Formula: C48H57FN8O5S2
• Molecular Weight: 909.17 g/mol
• Exact Mass: 908.39
• IUPAC Name: N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(CC5CCC(Oc6ccc(C7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)n2)c1F
• InChI: InChI=1S/C48H57FN8O5S2/c1-5-27-64(60,61)56-38-8-6-7-37(42(38)49)43-44(63-46(55-43)48(2,3)4)39-21-24-50-47(53-39)52-34-14-11-31(12-15-34)32-22-25-57(26-23-32)29-30-9-16-35(17-10-30)62-41-20-13-33(28-51-41)36-18-19-40(58)54-45(36)59/h6-8,11-15,20-21,24,28,30,32,35-36,56H,5,9-10,16-19,22-23,25-27,29H2,1-4H3,(H,50,52,53)(H,54,58,59)
• InChIKey: QRKOOMVHIPFTMZ-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 168.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.17
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569867) is N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(CC5CCC(Oc6ccc(C7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)n2)c1F.

What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is QRKOOMVHIPFTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57FN8O5S2/c1-5-27-64(60,61)56-38-8-6-7-37(42(38)49)43-44(63-46(55-43)48(2,3)4)39-21-24-50-47(53-39)52-34-14-11-31(12-15-34)32-22-25-57(26-23-32)29-30-9-16-35(17-10-30)62-41-20-13-33(28-51-41)36-18-19-40(58)54-45(36)59/h6-8,11-15,20-21,24,28,30,32,35-36,56H,5,9-10,16-19,22-23,25-27,29H2,1-4H3,(H,50,52,53)(H,54,58,59).

What are the key properties of N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 909.17 g/mol, XLogP of 9.33, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-tert-butyl-5-[2-[4-[1-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).