5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)

C92H96F12N30O20S — CID 158959737

About 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)

5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158959737) has the molecular formula C92H96F12N30O20S and a molecular weight of 2202.01 g/mol. Its IUPAC name is 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158959737
• Molecular Formula: C92H96F12N30O20S
• Molecular Weight: 2202.01 g/mol
• Exact Mass: 2200.69
• IUPAC Name: 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccc(C(N)=O)cn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(C)=O)cc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccnc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccccc3C(=O)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/C23H25N7O4.C21H22N6O3S.C20H23N9O2.C20H22N8O3.4C2HF3O2/c1-4-5-10-30-18-20(26-22(30)29-11-8-25-9-12-29)27-23(28(3)21(18)33)34-17-7-6-15(14(2)31)13-16(17)19(24)32;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;1-3-4-9-29-15-17(26-20(29)28-10-7-22-8-11-28)25-19(27(2)18(15)31)24-14-6-5-13(12-23-14)16(21)30;1-3-4-10-28-15-17(24-19(28)27-11-8-22-9-12-27)25-20(26(2)18(15)30)31-13-6-5-7-23-14(13)16(21)29;4*3-2(4,5)1(6)7/h6-7,13,25H,8-12H2,1-3H3,(H2,24,32);5-8,22H,9-13H2,1-2H3,(H,29,30);5-6,12,22H,7-11H2,1-2H3,(H2,21,30)(H,23,24,25);5-7,22H,8-12H2,1-2H3,(H2,21,29);4*(H,6,7)
• InChIKey: PTZBRXHFCCMHEV-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 661.03 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 43
• Rotatable Bonds: 21
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.01
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	13
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 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 158959737) is 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Nc3ccc(C(N)=O)cn3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(C)=O)cc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3cccnc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccccc3C(=O)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 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is PTZBRXHFCCMHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4.C21H22N6O3S.C20H23N9O2.C20H22N8O3.4C2HF3O2/c1-4-5-10-30-18-20(26-22(30)29-11-8-25-9-12-29)27-23(28(3)21(18)33)34-17-7-6-15(14(2)31)13-16(17)19(24)32;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;1-3-4-9-29-15-17(26-20(29)28-10-7-22-8-11-28)25-19(27(2)18(15)31)24-14-6-5-13(12-23-14)16(21)30;1-3-4-10-28-15-17(24-19(28)27-11-8-22-9-12-27)25-20(26(2)18(15)30)31-13-6-5-7-23-14(13)16(21)29;4*3-2(4,5)1(6)7/h6-7,13,25H,8-12H2,1-3H3,(H2,24,32);5-8,22H,9-13H2,1-2H3,(H,29,30);5-6,12,22H,7-11H2,1-2H3,(H2,21,30)(H,23,24,25);5-7,22H,8-12H2,1-2H3,(H2,21,29);4*(H,6,7).

What are the key properties of 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid)?

5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2202.01 g/mol, XLogP of 4.25, 21 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;6-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]pyridine-3-carboxamide;3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158959737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).