3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C45H49FN8O6 — CID 172590689

About 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 172590689) has the molecular formula C45H49FN8O6 and a molecular weight of 816.94 g/mol. Its IUPAC name is 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 172590689
• Molecular Formula: C45H49FN8O6
• Molecular Weight: 816.94 g/mol
• Exact Mass: 816.38
• IUPAC Name: 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(n2c(=O)oc3cc(C4CCN(CC5CCN(C(=O)C6CCC(Nc7ncc(F)c(-c8cccc(-n9ccccc9=O)c8)n7)CC6)CC5)CC4)ccc32)C(=O)N1
• InChI: InChI=1S/C45H49FN8O6/c46-35-26-47-44(50-41(35)32-4-3-5-34(24-32)53-19-2-1-6-40(53)56)48-33-10-7-30(8-11-33)43(58)52-22-15-28(16-23-52)27-51-20-17-29(18-21-51)31-9-12-36-38(25-31)60-45(59)54(36)37-13-14-39(55)49-42(37)57/h1-6,9,12,19,24-26,28-30,33,37H,7-8,10-11,13-18,20-23,27H2,(H,47,48,50)(H,49,55,57)
• InChIKey: SBOYRMMVORQYBE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 164.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.94
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 172590689) is 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)oc3cc(C4CCN(CC5CCN(C(=O)C6CCC(Nc7ncc(F)c(-c8cccc(-n9ccccc9=O)c8)n7)CC6)CC5)CC4)ccc32)C(=O)N1.

What is the InChIKey of 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is SBOYRMMVORQYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN8O6/c46-35-26-47-44(50-41(35)32-4-3-5-34(24-32)53-19-2-1-6-40(53)56)48-33-10-7-30(8-11-33)43(58)52-22-15-28(16-23-52)27-51-20-17-29(18-21-51)31-9-12-36-38(25-31)60-45(59)54(36)37-13-14-39(55)49-42(37)57/h1-6,9,12,19,24-26,28-30,33,37H,7-8,10-11,13-18,20-23,27H2,(H,47,48,50)(H,49,55,57).

What are the key properties of 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 816.94 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 172590689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).