3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C46H49FN8O6 — CID 172592065

About 3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 172592065) has the molecular formula C46H49FN8O6 and a molecular weight of 828.95 g/mol. Its IUPAC name is 3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 172592065
• Molecular Formula: C46H49FN8O6
• Molecular Weight: 828.95 g/mol
• Exact Mass: 828.38
• IUPAC Name: 3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(n2c(=O)oc3cc(C4CCN(CCC5CCN(C(=O)c6cccc(Nc7ncc(F)c(-c8cccc(N9CCCCC9=O)c8)n7)c6)CC5)CC4)ccc32)C(=O)N1
• InChI: InChI=1S/C46H49FN8O6/c47-36-28-48-45(51-42(36)32-5-4-8-35(26-32)54-19-2-1-9-41(54)57)49-34-7-3-6-33(25-34)44(59)53-23-15-29(16-24-53)14-20-52-21-17-30(18-22-52)31-10-11-37-39(27-31)61-46(60)55(37)38-12-13-40(56)50-43(38)58/h3-8,10-11,25-30,38H,1-2,9,12-24H2,(H,48,49,51)(H,50,56,58)
• InChIKey: BBKADFIVICLXAD-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 162.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.95
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 172592065) is 3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is O=C1CCC(n2c(=O)oc3cc(C4CCN(CCC5CCN(C(=O)c6cccc(Nc7ncc(F)c(-c8cccc(N9CCCCC9=O)c8)n7)c6)CC5)CC4)ccc32)C(=O)N1.

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

The InChIKey is BBKADFIVICLXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49FN8O6/c47-36-28-48-45(51-42(36)32-5-4-8-35(26-32)54-19-2-1-9-41(54)57)49-34-7-3-6-33(25-34)44(59)53-23-15-29(16-24-53)14-20-52-21-17-30(18-22-52)31-10-11-37-39(27-31)61-46(60)55(37)38-12-13-40(56)50-43(38)58/h3-8,10-11,25-30,38H,1-2,9,12-24H2,(H,48,49,51)(H,50,56,58).

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

3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 828.95 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[2-[1-[3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 172592065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).