About (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine
(2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine (PubChem CID 156702760) has the molecular formula C27H37N9O
and a molecular weight of 503.66 g/mol. Its IUPAC name is (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine.
Molecular Properties
| Compound Name | (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine |
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| PubChem CID | 156702760 |
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| Molecular Formula | C27H37N9O |
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| Molecular Weight | 503.66 g/mol |
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| Exact Mass | 503.31 |
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| IUPAC Name | (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine |
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| SMILES | Cc1ccc(N2C[C@H](CN3CCN(c4ccnc(N5CCNCC5)n4)CC3)O[C@H](C)C2)c2nccnc12 |
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| InChI | InChI=1S/C27H37N9O/c1-20-3-4-23(26-25(20)29-7-8-30-26)36-17-21(2)37-22(19-36)18-33-13-15-34(16-14-33)24-5-6-31-27(32-24)35-11-9-28-10-12-35/h3-8,21-22,28H,9-19H2,1-2H3/t21-,22+/m1/s1 |
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| InChIKey | WAWQFECSMXIEMK-YADHBBJMSA-N |
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| XLogP | 1.55 |
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| TPSA | 85.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.66 |
| LogP ≤ 5 | 1.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine?
The IUPAC name of (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine (CID 156702760) is (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine.
What is the SMILES notation for (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine?
The canonical SMILES for (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine is Cc1ccc(N2C[C@H](CN3CCN(c4ccnc(N5CCNCC5)n4)CC3)O[C@H](C)C2)c2nccnc12.
What is the InChIKey of (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine?
The InChIKey is WAWQFECSMXIEMK-YADHBBJMSA-N. The full InChI is InChI=1S/C27H37N9O/c1-20-3-4-23(26-25(20)29-7-8-30-26)36-17-21(2)37-22(19-36)18-33-13-15-34(16-14-33)24-5-6-31-27(32-24)35-11-9-28-10-12-35/h3-8,21-22,28H,9-19H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine?
(2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine has a molecular weight of 503.66 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-methyl-4-(8-methylquinoxalin-5-yl)-6-[[4-(2-piperazin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]morpholine is sourced from PubChem (CID 156702760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).