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

C₃₁H₃₂N₈O₂S — CID 154062234

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

5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062234) has the molecular formula C₃₁H₃₂N₈O₂S and a molecular weight of 580.72 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062234
• Molecular Formula: C₃₁H₃₂N₈O₂S
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.24
• IUPAC Name: 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN(C)c1ccc(-c2nc3ccccc3cc2CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cn1
• InChI: InChI=1S/C31H32N8O2S/c1-38(2)27-8-7-22(19-34-27)28-23(15-21-5-3-4-6-25(21)36-28)18-32-17-20-10-13-39(14-11-20)30-33-12-9-24(35-30)16-26-29(40)37-31(41)42-26/h3-9,12,15-16,19-20,32H,10-11,13-14,17-18H2,1-2H3,(H,37,40,41)
• InChIKey: SCDCQCGUXNBJDU-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062234) is 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]quinolin-3-yl]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-[6-(dimethylamino)-3-pyridinyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(-c2nc3ccccc3cc2CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)cn1.

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

The InChIKey is SCDCQCGUXNBJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2S/c1-38(2)27-8-7-22(19-34-27)28-23(15-21-5-3-4-6-25(21)36-28)18-32-17-20-10-13-39(14-11-20)30-33-12-9-24(35-30)16-26-29(40)37-31(41)42-26/h3-9,12,15-16,19-20,32H,10-11,13-14,17-18H2,1-2H3,(H,37,40,41).

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

5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 580.72 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154062234 — identifiers, structure, computed properties (public domain)

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