About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917031) has the molecular formula C27H25ClF3N7O3
and a molecular weight of 587.99 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea.
Molecular Properties
| Compound Name | 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea |
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| PubChem CID | 58917031 |
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| Molecular Formula | C27H25ClF3N7O3 |
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| Molecular Weight | 587.99 g/mol |
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| Exact Mass | 587.17 |
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| IUPAC Name | 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea |
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| SMILES | O=C(Nc1cccc(Oc2cc(-c3cnn(CCN4CCOCC4)c3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C27H25ClF3N7O3/c28-23-5-4-20(13-22(23)27(29,30)31)36-26(39)35-19-2-1-3-21(12-19)41-25-14-24(32-17-33-25)18-15-34-38(16-18)7-6-37-8-10-40-11-9-37/h1-5,12-17H,6-11H2,(H2,35,36,39) |
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| InChIKey | NOTAGFNPJMNDQL-UHFFFAOYSA-N |
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| XLogP | 5.78 |
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| TPSA | 106.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.99 |
| LogP ≤ 5 | 5.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea (CID 58917031) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1cccc(Oc2cc(-c3cnn(CCN4CCOCC4)c3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is NOTAGFNPJMNDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N7O3/c28-23-5-4-20(13-22(23)27(29,30)31)36-26(39)35-19-2-1-3-21(12-19)41-25-14-24(32-17-33-25)18-15-34-38(16-18)7-6-37-8-10-40-11-9-37/h1-5,12-17H,6-11H2,(H2,35,36,39).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 587.99 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).