7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid)

C95H116F15N31O18S5 — CID 159406986

About 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159406986) has the molecular formula C95H116F15N31O18S5 and a molecular weight of 2425.48 g/mol. Its IUPAC name is 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159406986
• Molecular Formula: C95H116F15N31O18S5
• Molecular Weight: 2425.48 g/mol
• Exact Mass: 2423.75
• IUPAC Name: 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(SC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCCC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCCO)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccccn3)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/C19H21N7OS.C19H26N6O3S.C16H22N6O2S.C16H22N6OS.C15H20N6OS.5C2HF3O2/c1-3-4-11-26-15-16(22-18(26)25-12-9-20-10-13-25)23-19(24(2)17(15)27)28-14-7-5-6-8-21-14;1-4-6-10-25-15-16(21-18(25)24-11-8-20-9-12-24)22-19(23(3)17(15)27)29-13-7-14(26)28-5-2;1-3-4-7-22-12-13(18-15(22)21-8-5-17-6-9-21)19-16(25-11-10-23)20(2)14(12)24;1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(24-5-2)20(3)14(12)23;1-4-5-8-21-11-12(18-15(23-3)19(2)13(11)22)17-14(21)20-9-6-16-7-10-20;5*3-2(4,5)1(6)7/h5-8,20H,9-13H2,1-2H3;20H,5,7-13H2,1-3H3;17,23H,5-11H2,1-2H3;17H,5,7-11H2,1-3H3;16H,6-10H2,1-3H3;5*(H,6,7)
• InChIKey: WMZQTJZHBWSIDU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 585.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 49
• Rotatable Bonds: 23
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2425.48
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	49

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-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid) (CID 159406986) is 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(SC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCCC(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCCO)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccccn3)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-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is WMZQTJZHBWSIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS.C19H26N6O3S.C16H22N6O2S.C16H22N6OS.C15H20N6OS.5C2HF3O2/c1-3-4-11-26-15-16(22-18(26)25-12-9-20-10-13-25)23-19(24(2)17(15)27)28-14-7-5-6-8-21-14;1-4-6-10-25-15-16(21-18(25)24-11-8-20-9-12-24)22-19(23(3)17(15)27)29-13-7-14(26)28-5-2;1-3-4-7-22-12-13(18-15(22)21-8-5-17-6-9-21)19-16(25-11-10-23)20(2)14(12)24;1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(24-5-2)20(3)14(12)23;1-4-5-8-21-11-12(18-15(23-3)19(2)13(11)22)17-14(21)20-9-6-16-7-10-20;5*3-2(4,5)1(6)7/h5-8,20H,9-13H2,1-2H3;20H,5,7-13H2,1-3H3;17,23H,5-11H2,1-2H3;17H,5,7-11H2,1-3H3;16H,6-10H2,1-3H3;5*(H,6,7).

What are the key properties of 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2425.48 g/mol, XLogP of 5.49, 23 rotatable bonds, 11 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-2-ethylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(2-hydroxyethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyridin-2-ylsulfanylpurin-6-one;ethyl 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoate;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159406986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).