About 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 90371632) has the molecular formula C31H23F3N8O3
and a molecular weight of 612.57 g/mol. Its IUPAC name is 1-[2-[4-(6-ethoxyimidazo[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-ethoxyimidazo[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 | 90371632 |
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| Molecular Formula | C31H23F3N8O3 |
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| Molecular Weight | 612.57 g/mol |
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| Exact Mass | 612.18 |
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| IUPAC Name | 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea |
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| SMILES | CCOc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)n2n1 |
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| InChI | InChI=1S/C31H23F3N8O3/c1-2-44-28-12-11-27-36-18-26(42(27)41-28)19-5-8-23(9-6-19)45-30-37-16-22(17-38-30)39-29(43)40-25-14-21(31(32,33)34)7-10-24(25)20-4-3-13-35-15-20/h3-18H,2H2,1H3,(H2,39,40,43) |
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| InChIKey | BOOMKAMRBDPHAG-UHFFFAOYSA-N |
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| XLogP | 7.10 |
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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 | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.57 |
| LogP ≤ 5 | 7.10 |
| 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-ethoxyimidazo[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-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 90371632) is 1-[2-[4-(6-ethoxyimidazo[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-ethoxyimidazo[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-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is CCOc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)n2n1.
What is the InChIKey of 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is BOOMKAMRBDPHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N8O3/c1-2-44-28-12-11-27-36-18-26(42(27)41-28)19-5-8-23(9-6-19)45-30-37-16-22(17-38-30)39-29(43)40-25-14-21(31(32,33)34)7-10-24(25)20-4-3-13-35-15-20/h3-18H,2H2,1H3,(H2,39,40,43).
What are the key properties of 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 612.57 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90371632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).