About 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (PubChem CID 89030930) has the molecular formula C28H29N7O3
and a molecular weight of 511.59 g/mol. Its IUPAC name is 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.
Molecular Properties
| Compound Name | 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one |
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| PubChem CID | 89030930 |
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| Molecular Formula | C28H29N7O3 |
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| Molecular Weight | 511.59 g/mol |
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| Exact Mass | 511.23 |
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| IUPAC Name | 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one |
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| SMILES | CN1CCN(CCOc2cnc(-c3cccc(Cn4nc(-c5cccc(N)c5)ccc4=O)c3)nc2)CC1=O |
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| InChI | InChI=1S/C28H29N7O3/c1-33-10-11-34(19-27(33)37)12-13-38-24-16-30-28(31-17-24)22-6-2-4-20(14-22)18-35-26(36)9-8-25(32-35)21-5-3-7-23(29)15-21/h2-9,14-17H,10-13,18-19,29H2,1H3 |
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| InChIKey | UQNKOYMVJQGGTJ-UHFFFAOYSA-N |
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| XLogP | 2.15 |
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| TPSA | 119.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.59 |
| LogP ≤ 5 | 2.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (CID 89030930) is 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is CN1CCN(CCOc2cnc(-c3cccc(Cn4nc(-c5cccc(N)c5)ccc4=O)c3)nc2)CC1=O.
What is the InChIKey of 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The InChIKey is UQNKOYMVJQGGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-33-10-11-34(19-27(33)37)12-13-38-24-16-30-28(31-17-24)22-6-2-4-20(14-22)18-35-26(36)9-8-25(32-35)21-5-3-7-23(29)15-21/h2-9,14-17H,10-13,18-19,29H2,1H3.
What are the key properties of 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one has a molecular weight of 511.59 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 89030930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).