About 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea
1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea (PubChem CID 142814796) has the molecular formula C27H28N6O4
and a molecular weight of 500.56 g/mol. Its IUPAC name is 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea.
Molecular Properties
| Compound Name | 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea |
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| PubChem CID | 142814796 |
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| Molecular Formula | C27H28N6O4 |
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| Molecular Weight | 500.56 g/mol |
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| Exact Mass | 500.22 |
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| IUPAC Name | 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea |
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| SMILES | COCCNC(=O)Nc1cn2ncc(C#N)c(NCc3ccc(Oc4ccc(OC)cc4)cc3)c2c1C |
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| InChI | InChI=1S/C27H28N6O4/c1-18-24(32-27(34)29-12-13-35-2)17-33-26(18)25(20(14-28)16-31-33)30-15-19-4-6-22(7-5-19)37-23-10-8-21(36-3)9-11-23/h4-11,16-17,30H,12-13,15H2,1-3H3,(H2,29,32,34) |
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| InChIKey | KETVANAQNUODHX-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 121.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 500.56 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea (CID 142814796) is 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1cn2ncc(C#N)c(NCc3ccc(Oc4ccc(OC)cc4)cc3)c2c1C.
What is the InChIKey of 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea?
The InChIKey is KETVANAQNUODHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-18-24(32-27(34)29-12-13-35-2)17-33-26(18)25(20(14-28)16-31-33)30-15-19-4-6-22(7-5-19)37-23-10-8-21(36-3)9-11-23/h4-11,16-17,30H,12-13,15H2,1-3H3,(H2,29,32,34).
What are the key properties of 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea?
1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea has a molecular weight of 500.56 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-[[4-(4-methoxyphenoxy)phenyl]methylamino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 142814796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).