About 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid (PubChem CID 76900184) has the molecular formula C30H40N6O3
and a molecular weight of 532.69 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid.
Molecular Properties
| Compound Name | 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid |
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| PubChem CID | 76900184 |
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| Molecular Formula | C30H40N6O3 |
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| Molecular Weight | 532.69 g/mol |
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| Exact Mass | 532.32 |
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| IUPAC Name | 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid |
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| SMILES | CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1 |
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| InChI | InChI=1S/C30H40N6O3/c1-19-11-13-21(14-12-19)17-36-25-26(31-20(2)22-9-6-10-22)32-28(29(37)38)33-27(25)34-30(36)35-15-16-39-18-24(35)23-7-4-3-5-8-23/h3-5,7-8,19-22,24H,6,9-18H2,1-2H3,(H,37,38)(H,31,32,33)/t19?,20-,21?,24+/m1/s1 |
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| InChIKey | XGVJFXYBZSOQBA-UZSNPODYSA-N |
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| XLogP | 5.53 |
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| TPSA | 105.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 532.69 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid (CID 76900184) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid?
The InChIKey is XGVJFXYBZSOQBA-UZSNPODYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-19-11-13-21(14-12-19)17-36-25-26(31-20(2)22-9-6-10-22)32-28(29(37)38)33-27(25)34-30(36)35-15-16-39-18-24(35)23-7-4-3-5-8-23/h3-5,7-8,19-22,24H,6,9-18H2,1-2H3,(H,37,38)(H,31,32,33)/t19?,20-,21?,24+/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid has a molecular weight of 532.69 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxylic acid is sourced from PubChem (CID 76900184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).