3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H28FN5O4 — CID 166469567

About 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469567) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469567
• Molecular Formula: C26H28FN5O4
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.21
• IUPAC Name: 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CCCCC4N4CC(c5ncc(F)cn5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H28FN5O4/c27-17-10-28-24(29-11-17)16-12-31(13-16)20-3-1-2-4-22(20)36-18-5-6-19-15(9-18)14-32(26(19)35)21-7-8-23(33)30-25(21)34/h5-6,9-11,16,20-22H,1-4,7-8,12-14H2,(H,30,33,34)
• InChIKey: FGDDUAFXXGPLDK-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469567) is 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CCCCC4N4CC(c5ncc(F)cn5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FGDDUAFXXGPLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c27-17-10-28-24(29-11-17)16-12-31(13-16)20-3-1-2-4-22(20)36-18-5-6-19-15(9-18)14-32(26(19)35)21-7-8-23(33)30-25(21)34/h5-6,9-11,16,20-22H,1-4,7-8,12-14H2,(H,30,33,34).

What are the key properties of 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 493.54 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[3-(5-fluoropyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).