5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid)
C78H86F9N21O16S — CID 159020225
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(C)=O)cc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)NCCN3CCCCC3)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
InChIInChI=1S/C28H36N8O3.C23H25N7O4.C21H22N6O3S.3C2HF3O2/c1-3-4-17-36-23-24(31-27(36)35-19-12-29-13-20-35)32-28(33(2)26(23)38)39-22-11-7-6-10-21(22)25(37)30-14-18-34-15-8-5-9-16-34;1-4-5-10-30-18-20(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;3*3-2(4,5)1(6)7/h6-7,10-11,29H,5,8-9,12-20H2,1-2H3,(H,30,37);6-7,13,25H,8-12H2,1-3H3,(H2,24,32);5-8,22H,9-13H2,1-2H3,(H,29,30);3*(H,6,7)
InChIKeyLIHIXPYAXQIURJ-UHFFFAOYSA-N
MW1776.73 g/mol
LogP5.54
Rot. Bonds19
About 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid)
5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 159020225) has the molecular formula C78H86F9N21O16S and a molecular weight of 1776.73 g/mol. Its IUPAC name is 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(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;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid) |
|---|---|
| PubChem CID | 159020225 |
| Molecular Formula | C78H86F9N21O16S |
| Molecular Weight | 1776.73 g/mol |
| Exact Mass | 1775.61 |
| IUPAC Name | 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid) |
| SMILES | CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(C)=O)cc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)NCCN3CCCCC3)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 |
| InChI | InChI=1S/C28H36N8O3.C23H25N7O4.C21H22N6O3S.3C2HF3O2/c1-3-4-17-36-23-24(31-27(36)35-19-12-29-13-20-35)32-28(33(2)26(23)38)39-22-11-7-6-10-21(22)25(37)30-14-18-34-15-8-5-9-16-34;1-4-5-10-30-18-20(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;3*3-2(4,5)1(6)7/h6-7,10-11,29H,5,8-9,12-20H2,1-2H3,(H,30,37);6-7,13,25H,8-12H2,1-3H3,(H2,24,32);5-8,22H,9-13H2,1-2H3,(H,29,30);3*(H,6,7) |
| InChIKey | LIHIXPYAXQIURJ-UHFFFAOYSA-N |
| XLogP | 5.54 |
| TPSA | 464.10 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 125 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1776.73 |
| LogP ≤ 5 | 5.54 |
| 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 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(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;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid) (CID 159020225) is 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(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;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(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;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccc(C(C)=O)cc3C(N)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)NCCN3CCCCC3)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.
What is the InChIKey of 5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is LIHIXPYAXQIURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3.C23H25N7O4.C21H22N6O3S.3C2HF3O2/c1-3-4-17-36-23-24(31-27(36)35-19-12-29-13-20-35)32-28(33(2)26(23)38)39-22-11-7-6-10-21(22)25(37)30-14-18-34-15-8-5-9-16-34;1-4-5-10-30-18-20(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;3*3-2(4,5)1(6)7/h6-7,10-11,29H,5,8-9,12-20H2,1-2H3,(H,30,37);6-7,13,25H,8-12H2,1-3H3,(H2,24,32);5-8,22H,9-13H2,1-2H3,(H,29,30);3*(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;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid)?
5-acetyl-2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1776.73 g/mol, XLogP of 5.54, 19 rotatable bonds, 9 hydrogen bond donors, and 32 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;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-N-(2-piperidin-1-ylethyl)benzamide;2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylbenzoic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159020225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159020225 — identifiers, structure, computed properties (public domain)
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