7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)

C102H112F15N31O17S6 — CID 158846974

About 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 158846974) has the molecular formula C102H112F15N31O17S6 and a molecular weight of 2521.59 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158846974
• Molecular Formula: C102H112F15N31O17S6
• Molecular Weight: 2521.59 g/mol
• Exact Mass: 2519.69
• IUPAC Name: 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(SCC(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCc3ccco3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ncc[nH]3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ncccn3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nccs3)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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H23N5O2S.C19H21N7OS.C18H21N7OS.C18H20N6OS2.C17H22N6O2S.5C2HF3O2/c1-3-4-12-25-16-17(21-19(25)24-10-6-5-7-11-24)22-20(23(2)18(16)26)28-14-15-9-8-13-27-15;1-3-4-13-26-14-15(22-18(26)25-11-6-5-7-12-25)23-19(24(2)16(14)27)28-17-20-9-8-10-21-17;1-3-4-12-25-13-14(21-17(25)24-10-6-5-7-11-24)22-18(23(2)15(13)26)27-16-19-8-9-20-16;1-3-4-11-24-13-14(20-16(24)23-9-6-5-7-10-23)21-17(22(2)15(13)25)27-18-19-8-12-26-18;1-3-4-10-23-13-14(19-16(23)22-8-6-5-7-9-22)20-17(21(2)15(13)25)26-11-12(18)24;5*3-2(4,5)1(6)7/h8-9,13H,5-7,10-12,14H2,1-2H3;8-10H,5-7,11-13H2,1-2H3;8-9H,5-7,10-12H2,1-2H3,(H,19,20);8,12H,5-7,9-11H2,1-2H3;5-11H2,1-2H3,(H2,18,24);5*(H,6,7)
• InChIKey: OROUIIYMZAAFLI-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 589.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 47
• Rotatable Bonds: 22
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2521.59
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) (CID 158846974) is 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(SCC(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCc3ccco3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ncc[nH]3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ncccn3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nccs3)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.O=C(O)C(F)(F)F.

What is the InChIKey of 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is OROUIIYMZAAFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S.C19H21N7OS.C18H21N7OS.C18H20N6OS2.C17H22N6O2S.5C2HF3O2/c1-3-4-12-25-16-17(21-19(25)24-10-6-5-7-11-24)22-20(23(2)18(16)26)28-14-15-9-8-13-27-15;1-3-4-13-26-14-15(22-18(26)25-11-6-5-7-12-25)23-19(24(2)16(14)27)28-17-20-9-8-10-21-17;1-3-4-12-25-13-14(21-17(25)24-10-6-5-7-11-24)22-18(23(2)15(13)26)27-16-19-8-9-20-16;1-3-4-11-24-13-14(20-16(24)23-9-6-5-7-10-23)21-17(22(2)15(13)25)27-18-19-8-12-26-18;1-3-4-10-23-13-14(19-16(23)22-8-6-5-7-9-22)20-17(21(2)15(13)25)26-11-12(18)24;5*3-2(4,5)1(6)7/h8-9,13H,5-7,10-12,14H2,1-2H3;8-10H,5-7,11-13H2,1-2H3;8-9H,5-7,10-12H2,1-2H3,(H,19,20);8,12H,5-7,9-11H2,1-2H3;5-11H2,1-2H3,(H2,18,24);5*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2521.59 g/mol, XLogP of 13.77, 22 rotatable bonds, 7 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158846974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).