About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea (PubChem CID 69295291) has the molecular formula C30H26FN9O2
and a molecular weight of 563.60 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea |
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| PubChem CID | 69295291 |
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| Molecular Formula | C30H26FN9O2 |
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| Molecular Weight | 563.60 g/mol |
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| Exact Mass | 563.22 |
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| IUPAC Name | 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea |
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| SMILES | CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccc3ncncc3c2)n1 |
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| InChI | InChI=1S/C30H26FN9O2/c1-18(2)40-16-28(29(38-40)19-4-6-25-20(10-19)13-32-17-34-25)37-30(41)36-26-7-5-22(11-24(26)31)42-23-8-9-33-27(12-23)21-14-35-39(3)15-21/h4-18H,1-3H3,(H2,36,37,41) |
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| InChIKey | IOXWYKGALAHMQJ-UHFFFAOYSA-N |
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| XLogP | 6.45 |
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| TPSA | 124.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.60 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea (CID 69295291) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea is CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccc3ncncc3c2)n1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
The InChIKey is IOXWYKGALAHMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN9O2/c1-18(2)40-16-28(29(38-40)19-4-6-25-20(10-19)13-32-17-34-25)37-30(41)36-26-7-5-22(11-24(26)31)42-23-8-9-33-27(12-23)21-14-35-39(3)15-21/h4-18H,1-3H3,(H2,36,37,41).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea has a molecular weight of 563.60 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(1-propan-2-yl-3-quinazolin-6-ylpyrazol-4-yl)urea is sourced from PubChem (CID 69295291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).