7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C88H98F12N24O12S6 — CID 159559434

About 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159559434) has the molecular formula C88H98F12N24O12S6 and a molecular weight of 2104.29 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159559434
• Molecular Formula: C88H98F12N24O12S6
• Molecular Weight: 2104.29 g/mol
• Exact Mass: 2102.59
• IUPAC Name: 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(SC(C)c3cccs3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCc3cccs3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nccc(C)n3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nccn3C)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
• InChI: InChI=1S/C21H25N5OS2.C20H23N7OS.C20H23N5OS2.C19H23N7OS.4C2HF3O2/c1-4-5-13-26-17-18(22-20(26)25-11-7-6-8-12-25)23-21(24(3)19(17)27)29-15(2)16-10-9-14-28-16;1-4-5-13-27-15-16(23-19(27)26-11-7-6-8-12-26)24-20(25(3)17(15)28)29-18-21-10-9-14(2)22-18;1-3-4-12-25-16-17(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;1-4-5-12-26-14-15(21-17(26)25-10-7-6-8-11-25)22-19(24(3)16(14)27)28-18-20-9-13-23(18)2;4*3-2(4,5)1(6)7/h9-10,14-15H,6-8,11-13H2,1-3H3;9-10H,6-8,11-13H2,1-3H3;8-9,13H,5-7,10-12,14H2,1-2H3;9,13H,6-8,10-12H2,1-3H3;4*(H,6,7)
• InChIKey: JWCAYKMPNPURPP-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 416.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2104.29
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159559434) is 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(SC(C)c3cccs3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCc3cccs3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nccc(C)n3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3nccn3C)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.

What is the InChIKey of 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is JWCAYKMPNPURPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS2.C20H23N7OS.C20H23N5OS2.C19H23N7OS.4C2HF3O2/c1-4-5-13-26-17-18(22-20(26)25-11-7-6-8-12-25)23-21(24(3)19(17)27)29-15(2)16-10-9-14-28-16;1-4-5-13-27-15-16(23-19(27)26-11-7-6-8-12-26)24-20(25(3)17(15)28)29-18-21-10-9-14(2)22-18;1-3-4-12-25-16-17(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;1-4-5-12-26-14-15(21-17(26)25-10-7-6-8-11-25)22-19(24(3)16(14)27)28-18-20-9-13-23(18)2;4*3-2(4,5)1(6)7/h9-10,14-15H,6-8,11-13H2,1-3H3;9-10H,6-8,11-13H2,1-3H3;8-9,13H,5-7,10-12,14H2,1-2H3;9,13H,6-8,10-12H2,1-3H3;4*(H,6,7).

What are the key properties of 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2104.29 g/mol, XLogP of 14.51, 18 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-1-methyl-2-(1-methylimidazol-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159559434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).