About 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 90371698) has the molecular formula C30H21F3N8O3
and a molecular weight of 598.55 g/mol. Its IUPAC name is 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 90371698 |
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| Molecular Formula | C30H21F3N8O3 |
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| Molecular Weight | 598.55 g/mol |
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| Exact Mass | 598.17 |
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| IUPAC Name | 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea |
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| SMILES | COc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)n2n1 |
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| InChI | InChI=1S/C30H21F3N8O3/c1-43-27-11-10-26-35-17-25(41(26)40-27)18-4-7-22(8-5-18)44-29-36-15-21(16-37-29)38-28(42)39-24-13-20(30(31,32)33)6-9-23(24)19-3-2-12-34-14-19/h2-17H,1H3,(H2,38,39,42) |
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| InChIKey | MEPDUVZCFVABFB-UHFFFAOYSA-N |
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| XLogP | 6.71 |
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| TPSA | 128.45 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 | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.55 |
| LogP ≤ 5 | 6.71 |
| 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-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 90371698) is 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is COc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)n2n1.
What is the InChIKey of 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is MEPDUVZCFVABFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N8O3/c1-43-27-11-10-26-35-17-25(41(26)40-27)18-4-7-22(8-5-18)44-29-36-15-21(16-37-29)38-28(42)39-24-13-20(30(31,32)33)6-9-23(24)19-3-2-12-34-14-19/h2-17H,1H3,(H2,38,39,42).
What are the key properties of 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 598.55 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90371698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).