7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)

C97H107F15N36O17S6 — CID 160752414

About 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 160752414) has the molecular formula C97H107F15N36O17S6 and a molecular weight of 2526.53 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160752414
• Molecular Formula: C97H107F15N36O17S6
• Molecular Weight: 2526.53 g/mol
• Exact Mass: 2524.67
• IUPAC Name: 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: 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(Sc3ncc[nH]3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ncccn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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/C19H22N6O2S.C18H20N8OS.C17H20N8OS.C17H19N7OS2.C16H21N7O2S.5C2HF3O2/c1-3-4-9-25-15-16(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;1-3-4-10-26-13-14(22-17(26)25-11-8-19-9-12-25)23-18(24(2)15(13)27)28-16-20-6-5-7-21-16;1-3-4-9-25-12-13(21-16(25)24-10-7-18-8-11-24)22-17(23(2)14(12)26)27-15-19-5-6-20-15;1-3-4-8-24-12-13(20-15(24)23-9-5-18-6-10-23)21-16(22(2)14(12)25)27-17-19-7-11-26-17;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;5*3-2(4,5)1(6)7/h5-6,12,20H,7-11,13H2,1-2H3;5-7,19H,8-12H2,1-2H3;5-6,18H,7-11H2,1-2H3,(H,19,20);7,11,18H,5-6,8-10H2,1-2H3;18H,5-10H2,1-2H3,(H2,17,24);5*(H,6,7)
• InChIKey: XBJUNNPODGEHLQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 649.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 52
• Rotatable Bonds: 22
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2526.53
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	52

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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) (CID 160752414) is 7-but-2-ynyl-2-(furan-2-ylmethylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) is 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(Sc3ncc[nH]3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ncccn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is XBJUNNPODGEHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S.C18H20N8OS.C17H20N8OS.C17H19N7OS2.C16H21N7O2S.5C2HF3O2/c1-3-4-9-25-15-16(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;1-3-4-10-26-13-14(22-17(26)25-11-8-19-9-12-25)23-18(24(2)15(13)27)28-16-20-6-5-7-21-16;1-3-4-9-25-12-13(21-16(25)24-10-7-18-8-11-24)22-17(23(2)14(12)26)27-15-19-5-6-20-15;1-3-4-8-24-12-13(20-15(24)23-9-5-18-6-10-23)21-16(22(2)14(12)25)27-17-19-7-11-26-17;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;5*3-2(4,5)1(6)7/h5-6,12,20H,7-11,13H2,1-2H3;5-7,19H,8-12H2,1-2H3;5-6,18H,7-11H2,1-2H3,(H,19,20);7,11,18H,5-6,8-10H2,1-2H3;18H,5-10H2,1-2H3,(H2,17,24);5*(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;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-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-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2526.53 g/mol, XLogP of 5.87, 22 rotatable bonds, 12 hydrogen bond donors, and 52 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;7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-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-pyrimidin-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1,3-thiazol-2-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160752414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).