About 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol
2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol (PubChem CID 90317684) has the molecular formula C31H45N7O2
and a molecular weight of 547.75 g/mol. Its IUPAC name is 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol.
Molecular Properties
| Compound Name | 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol |
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| PubChem CID | 90317684 |
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| Molecular Formula | C31H45N7O2 |
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| Molecular Weight | 547.75 g/mol |
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| Exact Mass | 547.36 |
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| IUPAC Name | 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol |
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| SMILES | CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(NCCO)nc(N[C@H](C)C4CCC4)c32)CC1 |
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| InChI | InChI=1S/C31H45N7O2/c1-21-11-13-23(14-12-21)19-38-27-28(33-22(2)24-9-6-10-24)34-30(32-15-17-39)35-29(27)36-31(38)37-16-18-40-20-26(37)25-7-4-3-5-8-25/h3-5,7-8,21-24,26,39H,6,9-20H2,1-2H3,(H2,32,33,34,35)/t21?,22-,23?,26+/m1/s1 |
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| InChIKey | LNSPGHSHFLQZHF-BZVZYMTDSA-N |
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| XLogP | 5.24 |
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| TPSA | 100.36 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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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 |
|---|
| MW ≤ 500 | 547.75 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol?
The IUPAC name of 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol (CID 90317684) is 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(NCCO)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol?
The InChIKey is LNSPGHSHFLQZHF-BZVZYMTDSA-N. The full InChI is InChI=1S/C31H45N7O2/c1-21-11-13-23(14-12-21)19-38-27-28(33-22(2)24-9-6-10-24)34-30(32-15-17-39)35-29(27)36-31(38)37-16-18-40-20-26(37)25-7-4-3-5-8-25/h3-5,7-8,21-24,26,39H,6,9-20H2,1-2H3,(H2,32,33,34,35)/t21?,22-,23?,26+/m1/s1.
What are the key properties of 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol?
2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol has a molecular weight of 547.75 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]amino]ethanol is sourced from PubChem (CID 90317684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).