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

C28H25FN6O2S2 — CID 154062365

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

5-[[2-[4-[[[6-(1-benzothiophen-3-yl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062365) has the molecular formula C28H25FN6O2S2 and a molecular weight of 560.68 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-(1-benzothiophen-3-yl)-4-fluoro-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-(1-benzothiophen-3-yl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062365
• Molecular Formula: C28H25FN6O2S2
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.15
• IUPAC Name: 5-[[2-[4-[[[6-(1-benzothiophen-3-yl)-4-fluoro-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(-c5csc6ccccc56)n4)CC3)n2)S1
• InChI: InChI=1S/C28H25FN6O2S2/c29-18-11-20(32-23(12-18)22-16-38-24-4-2-1-3-21(22)24)15-30-14-17-6-9-35(10-7-17)27-31-8-5-19(33-27)13-25-26(36)34-28(37)39-25/h1-5,8,11-13,16-17,30H,6-7,9-10,14-15H2,(H,34,36,37)
• InChIKey: HLHYMSRXZVFHCD-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.22
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-(1-benzothiophen-3-yl)-4-fluoro-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-(1-benzothiophen-3-yl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062365) is 5-[[2-[4-[[[6-(1-benzothiophen-3-yl)-4-fluoro-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-(1-benzothiophen-3-yl)-4-fluoro-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-(1-benzothiophen-3-yl)-4-fluoro-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(-c5csc6ccccc56)n4)CC3)n2)S1.

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

The InChIKey is HLHYMSRXZVFHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2S2/c29-18-11-20(32-23(12-18)22-16-38-24-4-2-1-3-21(22)24)15-30-14-17-6-9-35(10-7-17)27-31-8-5-19(33-27)13-25-26(36)34-28(37)39-25/h1-5,8,11-13,16-17,30H,6-7,9-10,14-15H2,(H,34,36,37).

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

5-[[2-[4-[[[6-(1-benzothiophen-3-yl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 560.68 g/mol, XLogP of 5.22, 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-(1-benzothiophen-3-yl)-4-fluoro-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).