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

C23H24N8O2S — CID 154062183

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

5-[[2-[4-[[[2-(1H-pyrazol-5-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062183) has the molecular formula C23H24N8O2S and a molecular weight of 476.57 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-(1H-pyrazol-5-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-[[[2-(1H-pyrazol-5-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062183
• Molecular Formula: C23H24N8O2S
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.17
• IUPAC Name: 5-[[2-[4-[[[2-(1H-pyrazol-5-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(CNCc4ccnc(-c5ccn[nH]5)c4)CC3)n2)S1
• InChI: InChI=1S/C23H24N8O2S/c32-21-20(34-23(33)29-21)12-17-2-7-26-22(28-17)31-9-4-15(5-10-31)13-24-14-16-1-6-25-19(11-16)18-3-8-27-30-18/h1-3,6-8,11-12,15,24H,4-5,9-10,13-14H2,(H,27,30)(H,29,32,33)
• InChIKey: FOWGAGRKYTXWGW-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
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-[[[2-(1H-pyrazol-5-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-[[[2-(1H-pyrazol-5-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062183) is 5-[[2-[4-[[[2-(1H-pyrazol-5-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-[[[2-(1H-pyrazol-5-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-[[[2-(1H-pyrazol-5-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(CNCc4ccnc(-c5ccn[nH]5)c4)CC3)n2)S1.

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

The InChIKey is FOWGAGRKYTXWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2S/c32-21-20(34-23(33)29-21)12-17-2-7-26-22(28-17)31-9-4-15(5-10-31)13-24-14-16-1-6-25-19(11-16)18-3-8-27-30-18/h1-3,6-8,11-12,15,24H,4-5,9-10,13-14H2,(H,27,30)(H,29,32,33).

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

5-[[2-[4-[[[2-(1H-pyrazol-5-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 476.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[2-(1H-pyrazol-5-yl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).