About 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 118726567) has the molecular formula C24H23N7O2
and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile |
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| PubChem CID | 118726567 |
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| Molecular Formula | C24H23N7O2 |
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| Molecular Weight | 441.50 g/mol |
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| Exact Mass | 441.19 |
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| IUPAC Name | 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile |
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| SMILES | Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCO)nc(-c3cccnc3)n2)c1 |
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| InChI | InChI=1S/C24H23N7O2/c1-16-10-18(12-19(33)11-16)23-20(15-31(30-23)8-5-25)21-13-22(27-7-3-9-32)29-24(28-21)17-4-2-6-26-14-17/h2,4,6,10-15,32-33H,3,7-9H2,1H3,(H,27,28,29) |
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| InChIKey | KCGNSZSHWLXFFG-UHFFFAOYSA-N |
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| XLogP | 3.40 |
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| TPSA | 132.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 441.50 |
| LogP ≤ 5 | 3.40 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 118726567) is 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCO)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is KCGNSZSHWLXFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-16-10-18(12-19(33)11-16)23-20(15-31(30-23)8-5-25)21-13-22(27-7-3-9-32)29-24(28-21)17-4-2-6-26-14-17/h2,4,6,10-15,32-33H,3,7-9H2,1H3,(H,27,28,29).
What are the key properties of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 441.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-hydroxypropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118726567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).