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

C42H51F2N9O5 — CID 172590401

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

3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 172590401) has the molecular formula C42H51F2N9O5 and a molecular weight of 799.92 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 172590401
• Molecular Formula: C42H51F2N9O5
• Molecular Weight: 799.92 g/mol
• Exact Mass: 799.40
• IUPAC Name: 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: O=C1CCC(Nc2ccc(N3CCC(CN4CCN(C(=O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCCOC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C42H51F2N9O5/c43-33-24-31(46-35-10-12-37(54)48-39(35)55)9-11-36(33)51-16-13-27(14-17-51)26-50-18-20-52(21-19-50)40(56)28-5-7-30(8-6-28)47-41-45-25-34(44)38(49-41)29-3-1-4-32(23-29)53-15-2-22-58-42(53)57/h1,3-4,9,11,23-25,27-28,30,35,46H,2,5-8,10,12-22,26H2,(H,45,47,49)(H,48,54,55)
• InChIKey: ZIWFRRPXMFQQJZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 152.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.92
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 172590401) is 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCC(CN4CCN(C(=O)C5CCC(Nc6ncc(F)c(-c7cccc(N8CCCOC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.

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

The InChIKey is ZIWFRRPXMFQQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F2N9O5/c43-33-24-31(46-35-10-12-37(54)48-39(35)55)9-11-36(33)51-16-13-27(14-17-51)26-50-18-20-52(21-19-50)40(56)28-5-7-30(8-6-28)47-41-45-25-34(44)38(49-41)29-3-1-4-32(23-29)53-15-2-22-58-42(53)57/h1,3-4,9,11,23-25,27-28,30,35,46H,2,5-8,10,12-22,26H2,(H,45,47,49)(H,48,54,55).

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

3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 799.92 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 172590401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).