About N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide
N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide (PubChem CID 59553499) has the molecular formula C30H32FN5O5
and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide.
Molecular Properties
| Compound Name | N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide |
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| PubChem CID | 59553499 |
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| Molecular Formula | C30H32FN5O5 |
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| Molecular Weight | 561.61 g/mol |
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| Exact Mass | 561.24 |
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| IUPAC Name | N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide |
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| SMILES | COC(CN(C)c1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)c3ccccc23)n1)OC |
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| InChI | InChI=1S/C30H32FN5O5/c1-35(19-28(38-2)39-3)30-32-11-10-27(34-30)41-26-9-8-25(23-6-4-5-7-24(23)26)33-29(37)20-16-21(31)18-22(17-20)36-12-14-40-15-13-36/h4-11,16-18,28H,12-15,19H2,1-3H3,(H,33,37) |
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| InChIKey | PDZOLFVMSKDRSZ-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 98.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.61 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide?
The IUPAC name of N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide (CID 59553499) is N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide?
The canonical SMILES for N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide is COC(CN(C)c1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)c3ccccc23)n1)OC.
What is the InChIKey of N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide?
The InChIKey is PDZOLFVMSKDRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-35(19-28(38-2)39-3)30-32-11-10-27(34-30)41-26-9-8-25(23-6-4-5-7-24(23)26)33-29(37)20-16-21(31)18-22(17-20)36-12-14-40-15-13-36/h4-11,16-18,28H,12-15,19H2,1-3H3,(H,33,37).
What are the key properties of N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide?
N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide has a molecular weight of 561.61 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2,2-dimethoxyethyl(methyl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-fluoro-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 59553499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).