[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate

C45H52F2N8O5 — CID 172589859

About [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate

[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 172589859) has the molecular formula C45H52F2N8O5 and a molecular weight of 822.96 g/mol. Its IUPAC name is [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 172589859
• Molecular Formula: C45H52F2N8O5
• Molecular Weight: 822.96 g/mol
• Exact Mass: 822.40
• IUPAC Name: [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate
• SMILES: O=C1CCC(Nc2ccc(C3CCN(CCC4CCN(C(=O)OC5CCC(Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C45H52F2N8O5/c46-37-27-33(49-39-13-14-40(56)51-43(39)58)9-12-36(37)30-18-22-53(23-19-30)21-15-29-16-24-54(25-17-29)45(59)60-35-10-7-32(8-11-35)50-44-48-28-38(47)42(52-44)31-4-3-5-34(26-31)55-20-2-1-6-41(55)57/h1-6,9,12,20,26-30,32,35,39,49H,7-8,10-11,13-19,21-25H2,(H,48,50,52)(H,51,56,58)
• InChIKey: ZUGKTEWKXUNKGC-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 150.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.96
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
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 [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate (CID 172589859) is [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate is O=C1CCC(Nc2ccc(C3CCN(CCC4CCN(C(=O)OC5CCC(Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is ZUGKTEWKXUNKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52F2N8O5/c46-37-27-33(49-39-13-14-40(56)51-43(39)58)9-12-36(37)30-18-22-53(23-19-30)21-15-29-16-24-54(25-17-29)45(59)60-35-10-7-32(8-11-35)50-44-48-28-38(47)42(52-44)31-4-3-5-34(26-31)55-20-2-1-6-41(55)57/h1-6,9,12,20,26-30,32,35,39,49H,7-8,10-11,13-19,21-25H2,(H,48,50,52)(H,51,56,58).

What are the key properties of [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate?

[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 822.96 g/mol, XLogP of 6.63, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] 4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 172589859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).