About 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90317742) has the molecular formula C29H30F3N5O3
and a molecular weight of 553.59 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
Molecular Properties
| Compound Name | 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid |
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| PubChem CID | 90317742 |
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| Molecular Formula | C29H30F3N5O3 |
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| Molecular Weight | 553.59 g/mol |
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| Exact Mass | 553.23 |
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| IUPAC Name | 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid |
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| SMILES | CC(OCc1ccccc1)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C29H30F3N5O3/c1-17(21-9-6-10-21)33-24-23-25(35-26(34-24)28(38)39)36-27(18(2)40-16-20-7-4-3-5-8-20)37(23)15-19-11-13-22(14-12-19)29(30,31)32/h3-5,7-8,11-14,17-18,21H,6,9-10,15-16H2,1-2H3,(H,38,39)(H,33,34,35)/t17-,18?/m1/s1 |
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| InChIKey | SAPFUJFGGBEILQ-QNSVNVJESA-N |
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| XLogP | 6.47 |
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| TPSA | 102.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.59 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90317742) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC(OCc1ccccc1)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is SAPFUJFGGBEILQ-QNSVNVJESA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-17(21-9-6-10-21)33-24-23-25(35-26(34-24)28(38)39)36-27(18(2)40-16-20-7-4-3-5-8-20)37(23)15-19-11-13-22(14-12-19)29(30,31)32/h3-5,7-8,11-14,17-18,21H,6,9-10,15-16H2,1-2H3,(H,38,39)(H,33,34,35)/t17-,18?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 553.59 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-phenylmethoxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).