2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate

C₂₄H₂₉F₃N₅O₃S₂- — CID 158303736

About 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate

2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate (PubChem CID 158303736) has the molecular formula C₂₄H₂₉F₃N₅O₃S₂- and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate
• PubChem CID: 158303736
• Molecular Formula: C₂₄H₂₉F₃N₅O₃S₂-
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.17
• IUPAC Name: 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate
• SMILES: CCCCS(=O)[O-].Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C20H20F3N5OS.C4H10O2S/c21-20(22,23)11-15-10-16-18(25-12-26-19(16)30-15)28-7-5-27(6-8-28)17(29)9-13-1-3-14(24)4-2-13;1-2-3-4-7(5)6/h1-4,10,12H,5-9,11,24H2;2-4H2,1H3,(H,5,6)/p-1
• InChIKey: BCUBXLINTMAZKT-UHFFFAOYSA-M
• XLogP: 3.94
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate?

The IUPAC name of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate (CID 158303736) is 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate.

What is the SMILES notation for 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate?

The canonical SMILES for 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate is CCCCS(=O)[O-].Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate?

The InChIKey is BCUBXLINTMAZKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20F3N5OS.C4H10O2S/c21-20(22,23)11-15-10-16-18(25-12-26-19(16)30-15)28-7-5-27(6-8-28)17(29)9-13-1-3-14(24)4-2-13;1-2-3-4-7(5)6/h1-4,10,12H,5-9,11,24H2;2-4H2,1H3,(H,5,6)/p-1.

What are the key properties of 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate?

2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate has a molecular weight of 556.66 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;butane-1-sulfinate is sourced from PubChem (CID 158303736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158303736 — identifiers, structure, computed properties (public domain)

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