2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

C46H52FN9O6 — CID 172591314

About 2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 172591314) has the molecular formula C46H52FN9O6 and a molecular weight of 845.98 g/mol. Its IUPAC name is 2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
• PubChem CID: 172591314
• Molecular Formula: C46H52FN9O6
• Molecular Weight: 845.98 g/mol
• Exact Mass: 845.40
• IUPAC Name: 2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
• SMILES: O=C1CCC(n2c(=O)oc3cc(C4CCN(CC5CCN(CC(=O)NC6CCC(Nc7ncc(F)c(-c8cccc(-n9ccccc9=O)c8)n7)CC6)CC5)CC4)ccc32)C(=O)N1
• InChI: InChI=1S/C46H52FN9O6/c47-36-26-48-45(52-43(36)32-4-3-5-35(24-32)55-19-2-1-6-42(55)59)50-34-10-8-33(9-11-34)49-41(58)28-54-20-15-29(16-21-54)27-53-22-17-30(18-23-53)31-7-12-37-39(25-31)62-46(61)56(37)38-13-14-40(57)51-44(38)60/h1-7,12,19,24-26,29-30,33-34,38H,8-11,13-18,20-23,27-28H2,(H,49,58)(H,48,50,52)(H,51,57,60)
• InChIKey: LXFPEZOJGNDVNH-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 176.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.98
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?

The IUPAC name of 2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 172591314) is 2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.

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

The canonical SMILES for 2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is O=C1CCC(n2c(=O)oc3cc(C4CCN(CC5CCN(CC(=O)NC6CCC(Nc7ncc(F)c(-c8cccc(-n9ccccc9=O)c8)n7)CC6)CC5)CC4)ccc32)C(=O)N1.

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

The InChIKey is LXFPEZOJGNDVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52FN9O6/c47-36-26-48-45(52-43(36)32-4-3-5-35(24-32)55-19-2-1-6-42(55)59)50-34-10-8-33(9-11-34)49-41(58)28-54-20-15-29(16-21-54)27-53-22-17-30(18-23-53)31-7-12-37-39(25-31)62-46(61)56(37)38-13-14-40(57)51-44(38)60/h1-7,12,19,24-26,29-30,33-34,38H,8-11,13-18,20-23,27-28H2,(H,49,58)(H,48,50,52)(H,51,57,60).

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

2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 845.98 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 172591314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).