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

IUPAC5-[[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
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccco5)ncc4F)CC3)n2)S1
InChIInChI=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)
InChIKeyARXWEJVWJCWBMS-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.60
Rot. Bonds7

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 Name5-[[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 CID154062338
Molecular FormulaC24H23FN6O3S
Molecular Weight494.55 g/mol
Exact Mass494.15
IUPAC Name5-[[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
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccco5)ncc4F)CC3)n2)S1
InChIInChI=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)
InChIKeyARXWEJVWJCWBMS-UHFFFAOYSA-N
XLogP3.60
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).