2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)

C110H135F15N30O15S6 — CID 158873240

About 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)

2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 158873240) has the molecular formula C110H135F15N30O15S6 and a molecular weight of 2594.86 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158873240
• Molecular Formula: C110H135F15N30O15S6
• Molecular Weight: 2594.86 g/mol
• Exact Mass: 2592.88
• IUPAC Name: 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(SCCCCCCCCCCCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCCN)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3cccs3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccncc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ncn[nH]3)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/C27H43N5OS.C20H22N6OS.C19H21N5OS2.C17H20N8OS.C17H24N6OS.5C2HF3O2/c1-4-6-8-9-10-11-12-13-14-18-22-34-27-29-24-23(25(33)30(27)3)32(21-7-5-2)26(28-24)31-19-16-15-17-20-31;1-3-4-14-26-16-17(22-19(26)25-12-6-5-7-13-25)23-20(24(2)18(16)27)28-15-8-10-21-11-9-15;1-3-4-12-24-15-16(20-18(24)23-10-6-5-7-11-23)21-19(22(2)17(15)25)27-14-9-8-13-26-14;1-3-4-10-25-12-13(20-16(25)24-8-6-5-7-9-24)21-17(23(2)14(12)26)27-15-18-11-19-22-15;1-3-4-11-23-13-14(19-16(23)22-9-6-5-7-10-22)20-17(25-12-8-18)21(2)15(13)24;5*3-2(4,5)1(6)7/h4,6,8-22H2,1-3H3;8-11H,5-7,12-14H2,1-2H3;8-9,13H,5-7,10-12H2,1-2H3;11H,5-10H2,1-2H3,(H,18,19,22);5-12,18H2,1-2H3;5*(H,6,7)
• InChIKey: ZTMHZRVFFFLYGW-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 546.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 45
• Rotatable Bonds: 31
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2594.86
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) (CID 158873240) is 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(SCCCCCCCCCCCC)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCCN)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3cccs3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccncc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ncn[nH]3)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 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZTMHZRVFFFLYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5OS.C20H22N6OS.C19H21N5OS2.C17H20N8OS.C17H24N6OS.5C2HF3O2/c1-4-6-8-9-10-11-12-13-14-18-22-34-27-29-24-23(25(33)30(27)3)32(21-7-5-2)26(28-24)31-19-16-15-17-20-31;1-3-4-14-26-16-17(22-19(26)25-12-6-5-7-13-25)23-20(24(2)18(16)27)28-15-8-10-21-11-9-15;1-3-4-12-24-15-16(20-18(24)23-10-6-5-7-11-23)21-19(22(2)17(15)25)27-14-9-8-13-26-14;1-3-4-10-25-12-13(20-16(25)24-8-6-5-7-9-24)21-17(23(2)14(12)26)27-15-18-11-19-22-15;1-3-4-11-23-13-14(19-16(23)22-9-6-5-7-10-22)20-17(25-12-8-18)21(2)15(13)24;5*3-2(4,5)1(6)7/h4,6,8-22H2,1-3H3;8-11H,5-7,12-14H2,1-2H3;8-9,13H,5-7,10-12H2,1-2H3;11H,5-10H2,1-2H3,(H,18,19,22);5-12,18H2,1-2H3;5*(H,6,7).

What are the key properties of 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid)?

2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2594.86 g/mol, XLogP of 17.98, 31 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-2-dodecylsulfanyl-1-methyl-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-pyridin-4-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one;7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158873240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).