About 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea
1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 146300586) has the molecular formula C26H33FN8O2
and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
Molecular Properties
| Compound Name | 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea |
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| PubChem CID | 146300586 |
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| Molecular Formula | C26H33FN8O2 |
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| Molecular Weight | 508.60 g/mol |
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| Exact Mass | 508.27 |
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| IUPAC Name | 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea |
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| SMILES | COCCN1CCC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)CN(C)C4)nc3)nn2-c2ccccc2)C1 |
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| InChI | InChI=1S/C26H33FN8O2/c1-18-22(19-13-28-24(29-14-19)26(27)16-33(2)17-26)32-35(21-7-5-4-6-8-21)23(18)31-25(36)30-20-9-10-34(15-20)11-12-37-3/h4-8,13-14,20H,9-12,15-17H2,1-3H3,(H2,30,31,36) |
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| InChIKey | IKWQZOYREXGKCR-UHFFFAOYSA-N |
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| XLogP | 2.59 |
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| TPSA | 100.44 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.60 |
| LogP ≤ 5 | 2.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 146300586) is 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1CCC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)CN(C)C4)nc3)nn2-c2ccccc2)C1.
What is the InChIKey of 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is IKWQZOYREXGKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN8O2/c1-18-22(19-13-28-24(29-14-19)26(27)16-33(2)17-26)32-35(21-7-5-4-6-8-21)23(18)31-25(36)30-20-9-10-34(15-20)11-12-37-3/h4-8,13-14,20H,9-12,15-17H2,1-3H3,(H2,30,31,36).
What are the key properties of 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 508.60 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 146300586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).