7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C93H117ClF12N30O16SSi — CID 159367672

About 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159367672) has the molecular formula C93H117ClF12N30O16SSi and a molecular weight of 2234.73 g/mol. Its IUPAC name is 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159367672
• Molecular Formula: C93H117ClF12N30O16SSi
• Molecular Weight: 2234.73 g/mol
• Exact Mass: 2232.83
• IUPAC Name: 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(Cl)n(COCC[Si](C)(C)C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N=C(N)N)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC)[nH]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+]COc1nc2nc(N3CCCCC3)n(CC#CC)c2c(=O)n1C
• InChI: InChI=1S/C20H30ClN5O2Si.C17H20N6O2.C17H22N6O2.C16H22N8O.C15H19N5OS.4C2HF3O2/c1-5-6-12-25-16-17(23-20(25)24-10-8-7-9-11-24)22-19(21)26(18(16)27)15-28-13-14-29(2,3)4;1-4-5-11-23-13-14(19-16(23)22-9-7-6-8-10-22)20-17(25-12-18-2)21(3)15(13)24;1-4-5-11-23-13-14(20-17(23)22-9-7-6-8-10-22)19-16(18-12(2)24)21(3)15(13)25;1-3-4-10-24-11-12(20-16(24)23-8-6-5-7-9-23)19-15(21-14(17)18)22(2)13(11)25;1-3-4-10-20-11-12(16-14(22-2)18-13(11)21)17-15(20)19-8-6-5-7-9-19;4*3-2(4,5)1(6)7/h7-15H2,1-4H3;6-12H2,1,3H3;6-11H2,1-3H3,(H,18,19,24);5-10H2,1-2H3,(H4,17,18,19,21);5-10H2,1-2H3,(H,16,18,21);4*(H,6,7)
• InChIKey: IPIMZTQFILHQRV-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 556.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 20
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2234.73
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159367672) is 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(Cl)n(COCC[Si](C)(C)C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(N=C(N)N)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(NC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC)[nH]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+]COc1nc2nc(N3CCCCC3)n(CC#CC)c2c(=O)n1C.

What is the InChIKey of 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is IPIMZTQFILHQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O2Si.C17H20N6O2.C17H22N6O2.C16H22N8O.C15H19N5OS.4C2HF3O2/c1-5-6-12-25-16-17(23-20(25)24-10-8-7-9-11-24)22-19(21)26(18(16)27)15-28-13-14-29(2,3)4;1-4-5-11-23-13-14(19-16(23)22-9-7-6-8-10-22)20-17(25-12-18-2)21(3)15(13)24;1-4-5-11-23-13-14(20-17(23)22-9-7-6-8-10-22)19-16(18-12(2)24)21(3)15(13)25;1-3-4-10-24-11-12(20-16(24)23-8-6-5-7-9-23)19-15(21-14(17)18)22(2)13(11)25;1-3-4-10-20-11-12(16-14(22-2)18-13(11)21)17-15(20)19-8-6-5-7-9-19;4*3-2(4,5)1(6)7/h7-15H2,1-4H3;6-12H2,1,3H3;6-11H2,1-3H3,(H,18,19,24);5-10H2,1-2H3,(H4,17,18,19,21);5-10H2,1-2H3,(H,16,18,21);4*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2234.73 g/mol, XLogP of 10.51, 20 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-chloro-8-piperidin-1-yl-1-(2-trimethylsilylethoxymethyl)purin-6-one;7-but-2-ynyl-2-(isocyanomethoxy)-1-methyl-8-piperidin-1-ylpurin-6-one;N-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)acetamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)guanidine;7-but-2-ynyl-2-methylsulfanyl-8-piperidin-1-yl-1H-purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159367672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).