N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C45H54FN9O5S2 — CID 172569916

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]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-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569916) has the molecular formula C45H54FN9O5S2 and a molecular weight of 884.12 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]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-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172569916
• Molecular Formula: C45H54FN9O5S2
• Molecular Weight: 884.12 g/mol
• Exact Mass: 883.37
• IUPAC Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]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(CC3CCN(c5ccc6c(c5)CN([C@@H]5CCC(=O)NC5=O)C6=O)CC3)CC4)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C45H54FN9O5S2/c1-2-24-62(59,60)52-34-5-3-4-33(38(34)46)39-40(35-12-19-48-44(47)49-35)61-42(51-39)29-10-15-45(16-11-29)17-22-53(23-18-45)26-28-13-20-54(21-14-28)31-6-7-32-30(25-31)27-55(43(32)58)36-8-9-37(56)50-41(36)57/h3-7,12,19,25,28-29,36,52H,2,8-11,13-18,20-24,26-27H2,1H3,(H2,47,48,49)(H,50,56,57)/t36-/m1/s1
• InChIKey: LJTUPXBLRDOMML-PSXMRANNSA-N
• XLogP: 6.56
• TPSA: 183.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.12
LogP ≤ 5	6.56
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-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]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-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569916) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]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-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]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-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]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(CC3CCN(c5ccc6c(c5)CN([C@@H]5CCC(=O)NC5=O)C6=O)CC3)CC4)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is LJTUPXBLRDOMML-PSXMRANNSA-N. The full InChI is InChI=1S/C45H54FN9O5S2/c1-2-24-62(59,60)52-34-5-3-4-33(38(34)46)39-40(35-12-19-48-44(47)49-35)61-42(51-39)29-10-15-45(16-11-29)17-22-53(23-18-45)26-28-13-20-54(21-14-28)31-6-7-32-30(25-31)27-55(43(32)58)36-8-9-37(56)50-41(36)57/h3-7,12,19,25,28-29,36,52H,2,8-11,13-18,20-24,26-27H2,1H3,(H2,47,48,49)(H,50,56,57)/t36-/m1/s1.

What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[3-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]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-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 884.12 g/mol, XLogP of 6.56, 11 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-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).