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

C29H26FN7O2S — CID 154062280

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

5-[[2-[4-[[(5-fluoro-2-isoquinolin-4-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062280) has the molecular formula C29H26FN7O2S and a molecular weight of 555.64 g/mol. Its IUPAC name is 5-[[2-[4-[[(5-fluoro-2-isoquinolin-4-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-isoquinolin-4-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062280
• Molecular Formula: C29H26FN7O2S
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.19
• IUPAC Name: 5-[[2-[4-[[(5-fluoro-2-isoquinolin-4-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(-c5cncc6ccccc56)ncc4F)CC3)n2)S1
• InChI: InChI=1S/C29H26FN7O2S/c30-24-17-34-25(23-16-32-14-19-3-1-2-4-22(19)23)11-20(24)15-31-13-18-6-9-37(10-7-18)28-33-8-5-21(35-28)12-26-27(38)36-29(39)40-26/h1-5,8,11-12,14,16-18,31H,6-7,9-10,13,15H2,(H,36,38,39)
• InChIKey: UTMWOSDIICHGKK-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	4.56
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-isoquinolin-4-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-isoquinolin-4-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062280) is 5-[[2-[4-[[(5-fluoro-2-isoquinolin-4-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-isoquinolin-4-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-isoquinolin-4-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(-c5cncc6ccccc56)ncc4F)CC3)n2)S1.

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

The InChIKey is UTMWOSDIICHGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2S/c30-24-17-34-25(23-16-32-14-19-3-1-2-4-22(19)23)11-20(24)15-31-13-18-6-9-37(10-7-18)28-33-8-5-21(35-28)12-26-27(38)36-29(39)40-26/h1-5,8,11-12,14,16-18,31H,6-7,9-10,13,15H2,(H,36,38,39).

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

5-[[2-[4-[[(5-fluoro-2-isoquinolin-4-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 555.64 g/mol, XLogP of 4.56, 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-isoquinolin-4-yl-4-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).