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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-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)
SMILESCC#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
InChIInChI=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)
InChIKeyOROUIIYMZAAFLI-UHFFFAOYSA-N
MW2521.59 g/mol
LogP13.77
Rot. Bonds22
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).
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Sources
- PubChem CID 158846974 — identifiers, structure, computed properties (public domain)
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