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

C24H23FN6O2S2 — CID 154062370

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

5-[[2-[4-[[(5-fluoro-2-thiophen-3-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062370) has the molecular formula C24H23FN6O2S2 and a molecular weight of 510.62 g/mol. Its IUPAC name is 5-[[2-[4-[[(5-fluoro-2-thiophen-3-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-thiophen-3-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062370
• Molecular Formula: C24H23FN6O2S2
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.13
• IUPAC Name: 5-[[2-[4-[[(5-fluoro-2-thiophen-3-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(-c5ccsc5)ncc4F)CC3)n2)S1
• InChI: InChI=1S/C24H23FN6O2S2/c25-19-13-28-20(16-4-8-34-14-16)9-17(19)12-26-11-15-2-6-31(7-3-15)23-27-5-1-18(29-23)10-21-22(32)30-24(33)35-21/h1,4-5,8-10,13-15,26H,2-3,6-7,11-12H2,(H,30,32,33)
• InChIKey: CMBZVXAVRIFTQH-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.07
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-thiophen-3-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-thiophen-3-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062370) is 5-[[2-[4-[[(5-fluoro-2-thiophen-3-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-thiophen-3-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-thiophen-3-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(-c5ccsc5)ncc4F)CC3)n2)S1.

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

The InChIKey is CMBZVXAVRIFTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S2/c25-19-13-28-20(16-4-8-34-14-16)9-17(19)12-26-11-15-2-6-31(7-3-15)23-27-5-1-18(29-23)10-21-22(32)30-24(33)35-21/h1,4-5,8-10,13-15,26H,2-3,6-7,11-12H2,(H,30,32,33).

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

5-[[2-[4-[[(5-fluoro-2-thiophen-3-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 510.62 g/mol, XLogP of 4.07, 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-thiophen-3-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).