About 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol
1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol (PubChem CID 121335783) has the molecular formula C26H34FN7O3
and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol.
Molecular Properties
| Compound Name | 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol |
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| PubChem CID | 121335783 |
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| Molecular Formula | C26H34FN7O3 |
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| Molecular Weight | 511.60 g/mol |
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| Exact Mass | 511.27 |
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| IUPAC Name | 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol |
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| SMILES | CC(C)(O)CNc1ncnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)c1F |
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| InChI | InChI=1S/C26H34FN7O3/c1-26(2,35)15-30-24-22(27)25(32-16-31-24)33-17-3-5-19(6-4-17)37-21-14-18(34-9-11-36-12-10-34)13-20-23(21)29-8-7-28-20/h7-8,13-14,16-17,19,35H,3-6,9-12,15H2,1-2H3,(H2,30,31,32,33) |
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| InChIKey | QUBXISUYOGCTDA-UHFFFAOYSA-N |
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| XLogP | 3.38 |
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| TPSA | 117.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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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 | 511.60 |
| LogP ≤ 5 | 3.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol (CID 121335783) is 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol is CC(C)(O)CNc1ncnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)c1F.
What is the InChIKey of 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
The InChIKey is QUBXISUYOGCTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O3/c1-26(2,35)15-30-24-22(27)25(32-16-31-24)33-17-3-5-19(6-4-17)37-21-14-18(34-9-11-36-12-10-34)13-20-23(21)29-8-7-28-20/h7-8,13-14,16-17,19,35H,3-6,9-12,15H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol?
1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol has a molecular weight of 511.60 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-6-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-4-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 121335783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).