5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C₂₄H₂₃FN₆O₃S — CID 154062338

About 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062338) has the molecular formula C₂₄H₂₃FN₆O₃S and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062338
• Molecular Formula: C₂₄H₂₃FN₆O₃S
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.15
• IUPAC Name: 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccco5)ncc4F)CC3)n2)S1
• InChI: InChI=1S/C24H23FN6O3S/c25-18-14-28-19(20-2-1-9-34-20)10-16(18)13-26-12-15-4-7-31(8-5-15)23-27-6-3-17(29-23)11-21-22(32)30-24(33)35-21/h1-3,6,9-11,14-15,26H,4-5,7-8,12-13H2,(H,30,32,33)
• InChIKey: ARXWEJVWJCWBMS-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 113.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062338) is 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccco5)ncc4F)CC3)n2)S1.

What is the InChIKey of 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ARXWEJVWJCWBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3S/c25-18-14-28-19(20-2-1-9-34-20)10-16(18)13-26-12-15-4-7-31(8-5-15)23-27-6-3-17(29-23)11-21-22(32)30-24(33)35-21/h1-3,6,9-11,14-15,26H,4-5,7-8,12-13H2,(H,30,32,33).

What are the key properties of 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 494.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[5-fluoro-2-(furan-2-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154062338 — identifiers, structure, computed properties (public domain)

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