7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid)

C120H126F15N25O24S — CID 157117097

About 7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 157117097) has the molecular formula C120H126F15N25O24S and a molecular weight of 2619.52 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157117097
• Molecular Formula: C120H126F15N25O24S
• Molecular Weight: 2619.52 g/mol
• Exact Mass: 2617.89
• IUPAC Name: 7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(C(=O)O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3cccc(C(=O)O)c3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3cccc(C)c3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3SC)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/2C22H23N5O4.C22H25N5O2S.2C22H25N5O2.5C2HF3O2/c1-3-4-14-27-17-18(23-21(27)26-12-6-5-7-13-26)24-22(25(2)19(17)28)31-16-10-8-15(9-11-16)20(29)30;1-3-4-13-27-17-18(23-21(27)26-11-6-5-7-12-26)24-22(25(2)19(17)28)31-16-10-8-9-15(14-16)20(29)30;1-4-5-15-27-18-19(23-21(27)26-13-9-6-10-14-26)24-22(25(2)20(18)28)29-16-11-7-8-12-17(16)30-3;1-4-5-15-27-18-19(23-21(27)26-13-9-6-10-14-26)24-22(25(3)20(18)28)29-17-12-8-7-11-16(17)2;1-4-5-14-27-18-19(23-21(27)26-12-7-6-8-13-26)24-22(25(3)20(18)28)29-17-11-9-10-16(2)15-17;5*3-2(4,5)1(6)7/h8-11H,5-7,12-14H2,1-2H3,(H,29,30);8-10,14H,5-7,11-13H2,1-2H3,(H,29,30);7-8,11-12H,6,9-10,13-15H2,1-3H3;7-8,11-12H,6,9-10,13-15H2,1-3H3;9-11,15H,6-8,12-14H2,1-3H3;5*(H,6,7)
• InChIKey: USRPIWBJCQQNTF-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 587.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 23
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2619.52
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	43

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-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid) (CID 157117097) is 7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccc(C(=O)O)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3cccc(C(=O)O)c3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3cccc(C)c3)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3SC)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-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is USRPIWBJCQQNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23N5O4.C22H25N5O2S.2C22H25N5O2.5C2HF3O2/c1-3-4-14-27-17-18(23-21(27)26-12-6-5-7-13-26)24-22(25(2)19(17)28)31-16-10-8-15(9-11-16)20(29)30;1-3-4-13-27-17-18(23-21(27)26-11-6-5-7-12-26)24-22(25(2)19(17)28)31-16-10-8-9-15(14-16)20(29)30;1-4-5-15-27-18-19(23-21(27)26-13-9-6-10-14-26)24-22(25(2)20(18)28)29-16-11-7-8-12-17(16)30-3;1-4-5-15-27-18-19(23-21(27)26-13-9-6-10-14-26)24-22(25(3)20(18)28)29-17-12-8-7-11-16(17)2;1-4-5-14-27-18-19(23-21(27)26-12-7-6-8-13-26)24-22(25(3)20(18)28)29-17-11-9-10-16(2)15-17;5*3-2(4,5)1(6)7/h8-11H,5-7,12-14H2,1-2H3,(H,29,30);8-10,14H,5-7,11-13H2,1-2H3,(H,29,30);7-8,11-12H,6,9-10,13-15H2,1-3H3;7-8,11-12H,6,9-10,13-15H2,1-3H3;9-11,15H,6-8,12-14H2,1-3H3;5*(H,6,7).

What are the key properties of 7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid)?

7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2619.52 g/mol, XLogP of 18.58, 23 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 7-but-2-ynyl-1-methyl-2-(2-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylsulfanylphenoxy)-8-piperidin-1-ylpurin-6-one;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzoic acid;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157117097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).