About 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 137283613) has the molecular formula C26H24F3N5O3
and a molecular weight of 511.50 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
Molecular Properties
| Compound Name | 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid |
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| PubChem CID | 137283613 |
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| Molecular Formula | C26H24F3N5O3 |
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| Molecular Weight | 511.50 g/mol |
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| Exact Mass | 511.18 |
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| IUPAC Name | 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid |
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| SMILES | Cc1cc(O)ccc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C26H24F3N5O3/c1-13-11-18(35)9-10-19(13)24-33-22-20(34(24)12-15-3-7-17(8-4-15)26(27,28)29)21(30-14(2)16-5-6-16)31-23(32-22)25(36)37/h3-4,7-11,14,16,35H,5-6,12H2,1-2H3,(H,36,37)(H,30,31,32)/t14-/m1/s1 |
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| InChIKey | MEKKTHLJNYSPRI-CQSZACIVSA-N |
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| XLogP | 5.48 |
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| TPSA | 113.16 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.50 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 137283613) is 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is Cc1cc(O)ccc1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CC3)c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is MEKKTHLJNYSPRI-CQSZACIVSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-13-11-18(35)9-10-19(13)24-33-22-20(34(24)12-15-3-7-17(8-4-15)26(27,28)29)21(30-14(2)16-5-6-16)31-23(32-22)25(36)37/h3-4,7-11,14,16,35H,5-6,12H2,1-2H3,(H,36,37)(H,30,31,32)/t14-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 511.50 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 137283613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).