About 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol
2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol (PubChem CID 44587569) has the molecular formula C25H28FN9O
and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol.
Molecular Properties
| Compound Name | 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol |
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| PubChem CID | 44587569 |
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| Molecular Formula | C25H28FN9O |
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| Molecular Weight | 489.56 g/mol |
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| Exact Mass | 489.24 |
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| IUPAC Name | 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol |
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| SMILES | Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCN(CCO)CC1 |
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| InChI | InChI=1S/C25H28FN9O/c26-20-3-1-2-18(12-20)16-35-23-5-4-21(13-19(23)14-31-35)32-25-22(24(27)28-17-29-25)15-30-34-8-6-33(7-9-34)10-11-36/h1-5,12-15,17,36H,6-11,16H2,(H3,27,28,29,32)/b30-15+ |
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| InChIKey | QHAHIGAQWUSAND-FJEPWZHXSA-N |
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| XLogP | 2.28 |
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| TPSA | 120.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 489.56 |
| LogP ≤ 5 | 2.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol (CID 44587569) is 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol is Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol?
The InChIKey is QHAHIGAQWUSAND-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H28FN9O/c26-20-3-1-2-18(12-20)16-35-23-5-4-21(13-19(23)14-31-35)32-25-22(24(27)28-17-29-25)15-30-34-8-6-33(7-9-34)10-11-36/h1-5,12-15,17,36H,6-11,16H2,(H3,27,28,29,32)/b30-15+.
What are the key properties of 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol?
2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol has a molecular weight of 489.56 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylideneamino]piperazin-1-yl]ethanol is sourced from PubChem (CID 44587569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).