2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)

C74H77F12N19O19 — CID 159025528

About 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)

2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159025528) has the molecular formula C74H77F12N19O19 and a molecular weight of 1764.52 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159025528
• Molecular Formula: C74H77F12N19O19
• Molecular Weight: 1764.52 g/mol
• Exact Mass: 1763.55
• IUPAC Name: 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3NC(C)=O)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/C23H26N6O4.C22H25N7O3.C21H22N6O4.4C2HF3O2/c1-4-6-13-29-18-19(25-22(29)28-14-11-24-12-15-28)26-23(27(3)20(18)30)33-17-10-8-7-9-16(17)21(31)32-5-2;1-4-5-12-29-18-19(25-21(29)28-13-10-23-11-14-28)26-22(27(3)20(18)31)32-17-9-7-6-8-16(17)24-15(2)30;1-3-4-11-27-16-17(23-20(27)26-12-9-22-10-13-26)24-21(25(2)18(16)28)31-15-8-6-5-7-14(15)19(29)30;4*3-2(4,5)1(6)7/h7-10,24H,5,11-15H2,1-3H3;6-9,23H,10-14H2,1-3H3,(H,24,30);5-8,22H,9-13H2,1-2H3,(H,29,30);4*(H,6,7)
• InChIKey: KDAQWLNLKJENOZ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 473.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1764.52
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) (CID 159025528) is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)OCC)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3NC(C)=O)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 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is KDAQWLNLKJENOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4.C22H25N7O3.C21H22N6O4.4C2HF3O2/c1-4-6-13-29-18-19(25-22(29)28-14-11-24-12-15-28)26-23(27(3)20(18)30)33-17-10-8-7-9-16(17)21(31)32-5-2;1-4-5-12-29-18-19(25-21(29)28-13-10-23-11-14-28)26-22(27(3)20(18)31)32-17-9-7-6-8-16(17)24-15(2)30;1-3-4-11-27-16-17(23-20(27)26-12-9-22-10-13-26)24-21(25(2)18(16)28)31-15-8-6-5-7-14(15)19(29)30;4*3-2(4,5)1(6)7/h7-10,24H,5,11-15H2,1-3H3;6-9,23H,10-14H2,1-3H3,(H,24,30);5-8,22H,9-13H2,1-2H3,(H,29,30);4*(H,6,7).

What are the key properties of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid)?

2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1764.52 g/mol, XLogP of 6.43, 16 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxyphenyl]acetamide;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159025528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).