5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C30H28N6O2S — CID 154062163

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

5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062163) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is 5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062163
• Molecular Formula: C30H28N6O2S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.20
• IUPAC Name: 5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccccc4-c4cccc5cnccc45)CC3)n2)S1
• InChI: InChI=1S/C30H28N6O2S/c37-28-27(39-30(38)35-28)16-23-8-13-33-29(34-23)36-14-10-20(11-15-36)17-32-19-21-4-1-2-6-24(21)26-7-3-5-22-18-31-12-9-25(22)26/h1-9,12-13,16,18,20,32H,10-11,14-15,17,19H2,(H,35,37,38)
• InChIKey: OZSNMLBJXNQCML-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062163) is 5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)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-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4ccccc4-c4cccc5cnccc45)CC3)n2)S1.

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

The InChIKey is OZSNMLBJXNQCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c37-28-27(39-30(38)35-28)16-23-8-13-33-29(34-23)36-14-10-20(11-15-36)17-32-19-21-4-1-2-6-24(21)26-7-3-5-22-18-31-12-9-25(22)26/h1-9,12-13,16,18,20,32H,10-11,14-15,17,19H2,(H,35,37,38).

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

5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 536.66 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).