About 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 90325126) has the molecular formula C27H40N6O2
and a molecular weight of 480.66 g/mol. Its IUPAC name is 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
Molecular Properties
| Compound Name | 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid |
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| PubChem CID | 90325126 |
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| Molecular Formula | C27H40N6O2 |
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| Molecular Weight | 480.66 g/mol |
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| Exact Mass | 480.32 |
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| IUPAC Name | 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid |
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| SMILES | CC1CCC(Cn2c(N3C4CCCC3CC4)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1 |
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| InChI | InChI=1S/C27H40N6O2/c1-16-9-11-18(12-10-16)15-32-22-23(28-17(2)19-5-3-6-19)29-25(26(34)35)30-24(22)31-27(32)33-20-7-4-8-21(33)14-13-20/h16-21H,3-15H2,1-2H3,(H,34,35)(H,28,29,30)/t16?,17-,18?,20?,21?/m1/s1 |
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| InChIKey | OSCWMTKQFHWFAJ-CPEXYAJLSA-N |
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| XLogP | 5.47 |
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| TPSA | 96.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.66 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 90325126) is 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CC1CCC(Cn2c(N3C4CCCC3CC4)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is OSCWMTKQFHWFAJ-CPEXYAJLSA-N. The full InChI is InChI=1S/C27H40N6O2/c1-16-9-11-18(12-10-16)15-32-22-23(28-17(2)19-5-3-6-19)29-25(26(34)35)30-24(22)31-27(32)33-20-7-4-8-21(33)14-13-20/h16-21H,3-15H2,1-2H3,(H,34,35)(H,28,29,30)/t16?,17-,18?,20?,21?/m1/s1.
What are the key properties of 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 480.66 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(8-azabicyclo[3.2.1]octan-8-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).