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

C26H28BrN5O4 — CID 166469857

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

(3S)-3-[6-[(1R,2S)-2-[3-(5-bromopyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469857) has the molecular formula C26H28BrN5O4 and a molecular weight of 554.45 g/mol. Its IUPAC name is (3S)-3-[6-[(1R,2S)-2-[3-(5-bromopyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[(1R,2S)-2-[3-(5-bromopyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469857
• Molecular Formula: C26H28BrN5O4
• Molecular Weight: 554.45 g/mol
• Exact Mass: 553.13
• IUPAC Name: (3S)-3-[6-[(1R,2S)-2-[3-(5-bromopyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(c5ncc(Br)cn5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H28BrN5O4/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)/t20-,21-,22+/m0/s1
• InChIKey: QJGZFTOVKOIYPP-FDFHNCONSA-N
• XLogP: 2.79
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	2.79
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 (3S)-3-[6-[(1R,2S)-2-[3-(5-bromopyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[(1R,2S)-2-[3-(5-bromopyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469857) is (3S)-3-[6-[(1R,2S)-2-[3-(5-bromopyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3S)-3-[6-[(1R,2S)-2-[3-(5-bromopyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(O[C@@H]4CCCC[C@@H]4N4CC(c5ncc(Br)cn5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is QJGZFTOVKOIYPP-FDFHNCONSA-N. The full InChI is InChI=1S/C26H28BrN5O4/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)/t20-,21-,22+/m0/s1.

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

(3S)-3-[6-[(1R,2S)-2-[3-(5-bromopyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 554.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[(1R,2S)-2-[3-(5-bromopyrimidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).