N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C45H55FN8O6S2 — CID 172569667

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 172569667) has the molecular formula C45H55FN8O6S2 and a molecular weight of 887.12 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 172569667
• Molecular Formula: C45H55FN8O6S2
• Molecular Weight: 887.12 g/mol
• Exact Mass: 886.37
• IUPAC Name: N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(CC4CCN(C(=O)C5CCC(Oc6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C45H55FN8O6S2/c1-2-26-62(58,59)52-36-5-3-4-35(39(36)46)40-41(37-16-21-48-45(47)49-37)61-43(51-40)30-19-22-53(23-20-30)27-28-17-24-54(25-18-28)44(57)31-8-12-33(13-9-31)60-32-10-6-29(7-11-32)34-14-15-38(55)50-42(34)56/h3-7,10-11,16,21,28,30-31,33-34,52H,2,8-9,12-15,17-20,22-27H2,1H3,(H2,47,48,49)(H,50,55,56)
• InChIKey: OIVBGZBBHGGYJV-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 189.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.12
LogP ≤ 5	6.72
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-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 172569667) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-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-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(CC4CCN(C(=O)C5CCC(Oc6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is OIVBGZBBHGGYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55FN8O6S2/c1-2-26-62(58,59)52-36-5-3-4-35(39(36)46)40-41(37-16-21-48-45(47)49-37)61-43(51-40)30-19-22-53(23-20-30)27-28-17-24-54(25-18-28)44(57)31-8-12-33(13-9-31)60-32-10-6-29(7-11-32)34-14-15-38(55)50-42(34)56/h3-7,10-11,16,21,28,30-31,33-34,52H,2,8-9,12-15,17-20,22-27H2,1H3,(H2,47,48,49)(H,50,55,56).

What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 887.12 g/mol, XLogP of 6.72, 13 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-[1-[[1-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 172569667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).