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

C28H32N8O2S — CID 154062239

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

5-[[2-[4-[[[6-[6-(dimethylamino)-3-pyridinyl]-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062239) has the molecular formula C28H32N8O2S and a molecular weight of 544.69 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-[6-(dimethylamino)-3-pyridinyl]-4-methyl-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-[6-(dimethylamino)-3-pyridinyl]-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062239
• Molecular Formula: C28H32N8O2S
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.24
• IUPAC Name: 5-[[2-[4-[[[6-[6-(dimethylamino)-3-pyridinyl]-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)nc(-c2ccc(N(C)C)nc2)c1
• InChI: InChI=1S/C28H32N8O2S/c1-18-12-22(32-23(13-18)20-4-5-25(31-16-20)35(2)3)17-29-15-19-7-10-36(11-8-19)27-30-9-6-21(33-27)14-24-26(37)34-28(38)39-24/h4-6,9,12-14,16,19,29H,7-8,10-11,15,17H2,1-3H3,(H,34,37,38)
• InChIKey: FFUOWUZDMVGTMO-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	3.64
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-[[[6-[6-(dimethylamino)-3-pyridinyl]-4-methyl-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-[6-(dimethylamino)-3-pyridinyl]-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062239) is 5-[[2-[4-[[[6-[6-(dimethylamino)-3-pyridinyl]-4-methyl-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-[6-(dimethylamino)-3-pyridinyl]-4-methyl-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-[6-(dimethylamino)-3-pyridinyl]-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)nc(-c2ccc(N(C)C)nc2)c1.

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

The InChIKey is FFUOWUZDMVGTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2S/c1-18-12-22(32-23(13-18)20-4-5-25(31-16-20)35(2)3)17-29-15-19-7-10-36(11-8-19)27-30-9-6-21(33-27)14-24-26(37)34-28(38)39-24/h4-6,9,12-14,16,19,29H,7-8,10-11,15,17H2,1-3H3,(H,34,37,38).

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

5-[[2-[4-[[[6-[6-(dimethylamino)-3-pyridinyl]-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 544.69 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[6-[6-(dimethylamino)-3-pyridinyl]-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).