5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C29H27N7O2S — CID 154062388

About 5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062388) has the molecular formula C29H27N7O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is 5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062388
• Molecular Formula: C29H27N7O2S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.19
• IUPAC Name: 5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cccc(-c5cccc6cnccc56)n4)CC3)n2)S1
• InChI: InChI=1S/C29H27N7O2S/c37-27-26(39-29(38)35-27)15-21-7-12-32-28(34-21)36-13-9-19(10-14-36)16-31-18-22-4-2-6-25(33-22)24-5-1-3-20-17-30-11-8-23(20)24/h1-8,11-12,15,17,19,31H,9-10,13-14,16,18H2,(H,35,37,38)
• InChIKey: RAFCERLOQZEUFF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	4.42
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-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062388) is 5-[[2-[4-[[(6-isoquinolin-5-yl-2-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-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cccc(-c5cccc6cnccc56)n4)CC3)n2)S1.

What is the InChIKey of 5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is RAFCERLOQZEUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2S/c37-27-26(39-29(38)35-27)15-21-7-12-32-28(34-21)36-13-9-19(10-14-36)16-31-18-22-4-2-6-25(33-22)24-5-1-3-20-17-30-11-8-23(20)24/h1-8,11-12,15,17,19,31H,9-10,13-14,16,18H2,(H,35,37,38).

What are the key properties of 5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 537.65 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[(6-isoquinolin-5-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).