About ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate
ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 59553251) has the molecular formula C33H35FN6O5
and a molecular weight of 614.68 g/mol. Its IUPAC name is ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| PubChem CID | 59553251 |
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| Molecular Formula | C33H35FN6O5 |
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| Molecular Weight | 614.68 g/mol |
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| Exact Mass | 614.27 |
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| IUPAC Name | ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate |
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| SMILES | CCOC(=O)N1CCC(Nc2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)c4ccccc34)n2)CC1 |
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| InChI | InChI=1S/C33H35FN6O5/c1-2-44-33(42)40-13-10-24(11-14-40)36-32-35-12-9-30(38-32)45-29-8-7-28(26-5-3-4-6-27(26)29)37-31(41)22-19-23(34)21-25(20-22)39-15-17-43-18-16-39/h3-9,12,19-21,24H,2,10-11,13-18H2,1H3,(H,37,41)(H,35,36,38) |
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| InChIKey | ZUHHAYXZUXDMKI-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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| TPSA | 118.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 614.68 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 59553251) is ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nccc(Oc3ccc(NC(=O)c4cc(F)cc(N5CCOCC5)c4)c4ccccc34)n2)CC1.
What is the InChIKey of ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZUHHAYXZUXDMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O5/c1-2-44-33(42)40-13-10-24(11-14-40)36-32-35-12-9-30(38-32)45-29-8-7-28(26-5-3-4-6-27(26)29)37-31(41)22-19-23(34)21-25(20-22)39-15-17-43-18-16-39/h3-9,12,19-21,24H,2,10-11,13-18H2,1H3,(H,37,41)(H,35,36,38).
What are the key properties of ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 614.68 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 59553251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).