About [6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methanol
[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methanol (PubChem CID 90319516) has the molecular formula C30H42N6O2
and a molecular weight of 518.71 g/mol. Its IUPAC name is [6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methanol.
Molecular Properties
| Compound Name | [6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methanol |
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| PubChem CID | 90319516 |
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| Molecular Formula | C30H42N6O2 |
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| Molecular Weight | 518.71 g/mol |
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| Exact Mass | 518.34 |
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| IUPAC Name | [6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methanol |
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| SMILES | CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(CO)nc(N[C@H](C)C4CCC4)c32)CC1 |
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| InChI | InChI=1S/C30H42N6O2/c1-20-11-13-22(14-12-20)17-36-27-28(31-21(2)23-9-6-10-23)32-26(18-37)33-29(27)34-30(36)35-15-16-38-19-25(35)24-7-4-3-5-8-24/h3-5,7-8,20-23,25,37H,6,9-19H2,1-2H3,(H,31,32,33)/t20?,21-,22?,25+/m1/s1 |
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| InChIKey | ARWDACNKKUQBGN-JSXIUCTPSA-N |
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| XLogP | 5.32 |
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| TPSA | 88.33 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.71 |
| LogP ≤ 5 | 5.32 |
| 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]purin-2-yl]methanol?
The IUPAC name of [6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methanol (CID 90319516) is [6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methanol.
What is the SMILES notation for [6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methanol?
The canonical SMILES for [6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methanol is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(CO)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]purin-2-yl]methanol?
The InChIKey is ARWDACNKKUQBGN-JSXIUCTPSA-N. The full InChI is InChI=1S/C30H42N6O2/c1-20-11-13-22(14-12-20)17-36-27-28(31-21(2)23-9-6-10-23)32-26(18-37)33-29(27)34-30(36)35-15-16-38-19-25(35)24-7-4-3-5-8-24/h3-5,7-8,20-23,25,37H,6,9-19H2,1-2H3,(H,31,32,33)/t20?,21-,22?,25+/m1/s1.
What are the key properties of [6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methanol?
[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methanol has a molecular weight of 518.71 g/mol, XLogP of 5.32, 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]purin-2-yl]methanol is sourced from PubChem (CID 90319516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).