N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C43H53FN8O5S2 — CID 172569705

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569705) has the molecular formula C43H53FN8O5S2 and a molecular weight of 845.08 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172569705
• Molecular Formula: C43H53FN8O5S2
• Molecular Weight: 845.08 g/mol
• Exact Mass: 844.36
• IUPAC Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCC4(CC3)CCN(CC3CCC(Oc5ccc(C6CCC(=O)NC6=O)cn5)CC3)CC4)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C43H53FN8O5S2/c1-2-24-59(55,56)51-33-5-3-4-32(37(33)44)38-39(34-16-21-46-42(45)48-34)58-41(50-38)28-14-17-43(18-15-28)19-22-52(23-20-43)26-27-6-9-30(10-7-27)57-36-13-8-29(25-47-36)31-11-12-35(53)49-40(31)54/h3-5,8,13,16,21,25,27-28,30-31,51H,2,6-7,9-12,14-15,17-20,22-24,26H2,1H3,(H2,45,46,48)(H,49,53,54)
• InChIKey: WNILZVFTLCYPCL-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 182.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.08
LogP ≤ 5	7.43
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-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569705) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCC4(CC3)CCN(CC3CCC(Oc5ccc(C6CCC(=O)NC6=O)cn5)CC3)CC4)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is WNILZVFTLCYPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53FN8O5S2/c1-2-24-59(55,56)51-33-5-3-4-32(37(33)44)38-39(34-16-21-46-42(45)48-34)58-41(50-38)28-14-17-43(18-15-28)19-22-52(23-20-43)26-27-6-9-30(10-7-27)57-36-13-8-29(25-47-36)31-11-12-35(53)49-40(31)54/h3-5,8,13,16,21,25,27-28,30-31,51H,2,6-7,9-12,14-15,17-20,22-24,26H2,1H3,(H2,45,46,48)(H,49,53,54).

What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 845.08 g/mol, XLogP of 7.43, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[4-[[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]oxy]cyclohexyl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).