7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C82H93F12N25O14S6 — CID 157126002

About 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 157126002) has the molecular formula C82H93F12N25O14S6 and a molecular weight of 2073.18 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157126002
• Molecular Formula: C82H93F12N25O14S6
• Molecular Weight: 2073.18 g/mol
• Exact Mass: 2071.55
• IUPAC Name: 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(SC(C)c3cccs3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCC(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCc3ccco3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCc3cccs3)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/C20H24N6OS2.C19H22N6O2S.C19H22N6OS2.C16H21N7O2S.4C2HF3O2/c1-4-5-10-26-16-17(22-19(26)25-11-8-21-9-12-25)23-20(24(3)18(16)27)29-14(2)15-7-6-13-28-15;2*1-3-4-9-25-15-16(21-18(25)24-10-7-20-8-11-24)22-19(23(2)17(15)26)28-13-14-6-5-12-27-14;1-3-4-7-23-12-13(19-15(23)22-8-5-18-6-9-22)20-16(21(2)14(12)25)26-10-11(17)24;4*3-2(4,5)1(6)7/h6-7,13-14,21H,8-12H2,1-3H3;2*5-6,12,20H,7-11,13H2,1-2H3;18H,5-10H2,1-2H3,(H2,17,24);4*(H,6,7)
• InChIKey: AYSWLTZBIZJKAP-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 477.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2073.18
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

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-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 157126002) is 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-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-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(SC(C)c3cccs3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCC(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCc3ccco3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCc3cccs3)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-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is AYSWLTZBIZJKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS2.C19H22N6O2S.C19H22N6OS2.C16H21N7O2S.4C2HF3O2/c1-4-5-10-26-16-17(22-19(26)25-11-8-21-9-12-25)23-20(24(3)18(16)27)29-14(2)15-7-6-13-28-15;2*1-3-4-9-25-15-16(21-18(25)24-10-7-20-8-11-24)22-19(23(2)17(15)26)28-13-14-6-5-12-27-14;1-3-4-7-23-12-13(19-15(23)22-8-5-18-6-9-22)20-16(21(2)14(12)25)26-10-11(17)24;4*3-2(4,5)1(6)7/h6-7,13-14,21H,8-12H2,1-3H3;2*5-6,12,20H,7-11,13H2,1-2H3;18H,5-10H2,1-2H3,(H2,17,24);4*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2073.18 g/mol, XLogP of 7.52, 20 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1-thiophen-2-ylethylsulfanyl)purin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(thiophen-2-ylmethylsulfanyl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157126002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).