1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one

C₂₂H₁₉FN₄O₂ — CID 158634297

About 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 158634297) has the molecular formula C₂₂H₁₉FN₄O₂ and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 158634297
• Molecular Formula: C₂₂H₁₉FN₄O₂
• Molecular Weight: 390.42 g/mol
• Exact Mass: 390.15
• IUPAC Name: 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(Cc2cncc(-c3cnc(Oc4cccc(F)c4)nc3)c2)C1
• InChI: InChI=1S/C22H19FN4O2/c1-2-21(28)27-13-16(14-27)6-15-7-17(10-24-9-15)18-11-25-22(26-12-18)29-20-5-3-4-19(23)8-20/h2-5,7-12,16H,1,6,13-14H2
• InChIKey: HZOSNUYJEWCMEK-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.42
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one (CID 158634297) is 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Cc2cncc(-c3cnc(Oc4cccc(F)c4)nc3)c2)C1.

What is the InChIKey of 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is HZOSNUYJEWCMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-2-21(28)27-13-16(14-27)6-15-7-17(10-24-9-15)18-11-25-22(26-12-18)29-20-5-3-4-19(23)8-20/h2-5,7-12,16H,1,6,13-14H2.

What are the key properties of 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 390.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158634297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158634297 — identifiers, structure, computed properties (public domain)

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