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

C28H26FN7O2S — CID 154062405

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

5-[[2-[4-[[[4-fluoro-6-(1H-indol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062405) has the molecular formula C28H26FN7O2S and a molecular weight of 543.63 g/mol. Its IUPAC name is 5-[[2-[4-[[[4-fluoro-6-(1H-indol-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-[[[4-fluoro-6-(1H-indol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062405
• Molecular Formula: C28H26FN7O2S
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.19
• IUPAC Name: 5-[[2-[4-[[[4-fluoro-6-(1H-indol-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(CNCc4cc(F)cc(-c5ccc6[nH]ccc6c5)n4)CC3)n2)S1
• InChI: InChI=1S/C28H26FN7O2S/c29-20-12-22(33-24(13-20)18-1-2-23-19(11-18)3-7-31-23)16-30-15-17-5-9-36(10-6-17)27-32-8-4-21(34-27)14-25-26(37)35-28(38)39-25/h1-4,7-8,11-14,17,30-31H,5-6,9-10,15-16H2,(H,35,37,38)
• InChIKey: NRHXEAIPDRWAFN-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
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-[[[4-fluoro-6-(1H-indol-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-[[[4-fluoro-6-(1H-indol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062405) is 5-[[2-[4-[[[4-fluoro-6-(1H-indol-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-[[[4-fluoro-6-(1H-indol-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-[[[4-fluoro-6-(1H-indol-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(CNCc4cc(F)cc(-c5ccc6[nH]ccc6c5)n4)CC3)n2)S1.

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

The InChIKey is NRHXEAIPDRWAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2S/c29-20-12-22(33-24(13-20)18-1-2-23-19(11-18)3-7-31-23)16-30-15-17-5-9-36(10-6-17)27-32-8-4-21(34-27)14-25-26(37)35-28(38)39-25/h1-4,7-8,11-14,17,30-31H,5-6,9-10,15-16H2,(H,35,37,38).

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

5-[[2-[4-[[[4-fluoro-6-(1H-indol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 543.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[4-fluoro-6-(1H-indol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).