7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)

C₉₉H₁₀₁F₁₂N₂₃O₂₀ — CID 158626171

About 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158626171) has the molecular formula C₉₉H₁₀₁F₁₂N₂₃O₂₀ and a molecular weight of 2161.01 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158626171
• Molecular Formula: C₉₉H₁₀₁F₁₂N₂₃O₂₀
• Molecular Weight: 2161.01 g/mol
• Exact Mass: 2159.74
• IUPAC Name: 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(C(N)=O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C#N)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(=O)OCC)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]c1ccc(Oc2nc3nc(N4CCCCC4)n(CC#CC)c3c(=O)n2C)c(OC)c1
• InChI: InChI=1S/C24H27N5O4.C23H24N6O3.C22H24N6O3.C22H22N6O2.4C2HF3O2/c1-4-6-16-29-19-20(25-23(29)28-14-10-7-11-15-28)26-24(27(3)21(19)30)33-18-13-9-8-12-17(18)22(31)32-5-2;1-5-6-14-29-19-20(25-22(29)28-12-8-7-9-13-28)26-23(27(3)21(19)30)32-17-11-10-16(24-2)15-18(17)31-4;1-3-4-14-28-17-19(24-21(28)27-12-6-5-7-13-27)25-22(26(2)20(17)30)31-16-10-8-15(9-11-16)18(23)29;1-3-4-14-28-18-19(24-21(28)27-12-8-5-9-13-27)25-22(26(2)20(18)29)30-17-11-7-6-10-16(17)15-23;4*3-2(4,5)1(6)7/h8-9,12-13H,5,7,10-11,14-16H2,1-3H3;10-11,15H,7-9,12-14H2,1,3-4H3;8-11H,5-7,12-14H2,1-2H3,(H2,23,29);6-7,10-11H,5,8-9,12-14H2,1-2H3;4*(H,6,7)
• InChIKey: BJKIFYOXBQFVBV-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 516.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2161.01
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) (CID 158626171) is 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(C(N)=O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C#N)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C(=O)OCC)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]c1ccc(Oc2nc3nc(N4CCCCC4)n(CC#CC)c3c(=O)n2C)c(OC)c1.

What is the InChIKey of 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is BJKIFYOXBQFVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4.C23H24N6O3.C22H24N6O3.C22H22N6O2.4C2HF3O2/c1-4-6-16-29-19-20(25-23(29)28-14-10-7-11-15-28)26-24(27(3)21(19)30)33-18-13-9-8-12-17(18)22(31)32-5-2;1-5-6-14-29-19-20(25-22(29)28-12-8-7-9-13-28)26-23(27(3)21(19)30)32-17-11-10-16(24-2)15-18(17)31-4;1-3-4-14-28-17-19(24-21(28)27-12-6-5-7-13-27)25-22(26(2)20(17)30)31-16-10-8-15(9-11-16)18(23)29;1-3-4-14-28-18-19(24-21(28)27-12-8-5-9-13-27)25-22(26(2)20(18)29)30-17-11-7-6-10-16(17)15-23;4*3-2(4,5)1(6)7/h8-9,12-13H,5,7,10-11,14-16H2,1-3H3;10-11,15H,7-9,12-14H2,1,3-4H3;8-11H,5-7,12-14H2,1-2H3,(H2,23,29);6-7,10-11H,5,8-9,12-14H2,1-2H3;4*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2161.01 g/mol, XLogP of 13.98, 20 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(4-isocyano-2-methoxyphenoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158626171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158626171 — identifiers, structure, computed properties (public domain)

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