2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid)

C69H74F9N21O16S2 — CID 158573975

About 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid)

2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid) (PubChem CID 158573975) has the molecular formula C69H74F9N21O16S2 and a molecular weight of 1688.60 g/mol. Its IUPAC name is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 158573975
• Molecular Formula: C69H74F9N21O16S2
• Molecular Weight: 1688.60 g/mol
• Exact Mass: 1687.49
• IUPAC Name: 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccccc3S(N)(=O)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccnc3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccccc3C(=O)OCC)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
• InChI: InChI=1S/C23H26N6O3S.C20H24N8O3S.C20H21N7O4.3C2HF3O2/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;1-3-4-11-28-16-17(25-20(28)27-12-9-22-10-13-27)24-19(26(2)18(16)29)23-14-7-5-6-8-15(14)32(21,30)31;1-3-4-10-27-15-16(23-19(27)26-11-8-21-9-12-26)24-20(25(2)17(15)28)31-13-6-5-7-22-14(13)18(29)30;3*3-2(4,5)1(6)7/h7-10,24H,5,11-15H2,1-3H3;5-8,22H,9-13H2,1-2H3,(H,23,24)(H2,21,30,31);5-7,21H,8-12H2,1-2H3,(H,29,30);3*(H,6,7)
• InChIKey: AYQFRIDKBVDJIF-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 473.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

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)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid) (CID 158573975) is 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(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)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccccc3S(N)(=O)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccnc3C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccccc3C(=O)OCC)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.

What is the InChIKey of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is AYQFRIDKBVDJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S.C20H24N8O3S.C20H21N7O4.3C2HF3O2/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;1-3-4-11-28-16-17(25-20(28)27-12-9-22-10-13-27)24-19(26(2)18(16)29)23-14-7-5-6-8-15(14)32(21,30)31;1-3-4-10-27-15-16(23-19(27)26-11-8-21-9-12-26)24-20(25(2)17(15)28)31-13-6-5-7-22-14(13)18(29)30;3*3-2(4,5)1(6)7/h7-10,24H,5,11-15H2,1-3H3;5-8,22H,9-13H2,1-2H3,(H,23,24)(H2,21,30,31);5-7,21H,8-12H2,1-2H3,(H,29,30);3*(H,6,7).

What are the key properties of 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid)?

2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1688.60 g/mol, XLogP of 4.19, 16 rotatable bonds, 9 hydrogen bond donors, and 33 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)amino]benzenesulfonamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid;ethyl 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoate;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158573975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).