About [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate
[2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 57472535) has the molecular formula C19H22F3N7O4
and a molecular weight of 469.42 g/mol. Its IUPAC name is [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate.
Molecular Properties
| Compound Name | [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate |
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| PubChem CID | 57472535 |
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| Molecular Formula | C19H22F3N7O4 |
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| Molecular Weight | 469.42 g/mol |
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| Exact Mass | 469.17 |
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| IUPAC Name | [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate |
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| SMILES | CC#CCn1c(N2CCNCC2)nc2nc(CNCC(=O)OC(=O)C(F)(F)F)n(C)c(=O)c21 |
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| InChI | InChI=1S/C19H22F3N7O4/c1-3-4-7-29-14-15(26-18(29)28-8-5-23-6-9-28)25-12(27(2)16(14)31)10-24-11-13(30)33-17(32)19(20,21)22/h23-24H,5-11H2,1-2H3 |
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| InChIKey | RBSIWPCRKBVHAQ-UHFFFAOYSA-N |
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| XLogP | -0.72 |
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| TPSA | 123.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 469.42 |
| LogP ≤ 5 | -0.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate (CID 57472535) is [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate is CC#CCn1c(N2CCNCC2)nc2nc(CNCC(=O)OC(=O)C(F)(F)F)n(C)c(=O)c21.
What is the InChIKey of [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is RBSIWPCRKBVHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O4/c1-3-4-7-29-14-15(26-18(29)28-8-5-23-6-9-28)25-12(27(2)16(14)31)10-24-11-13(30)33-17(32)19(20,21)22/h23-24H,5-11H2,1-2H3.
What are the key properties of [2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate?
[2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 469.42 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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)methylamino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57472535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).