About 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 118726570) has the molecular formula C28H30N8O2
and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile |
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| PubChem CID | 118726570 |
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| Molecular Formula | C28H30N8O2 |
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| Molecular Weight | 510.60 g/mol |
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| Exact Mass | 510.25 |
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| IUPAC Name | 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile |
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| SMILES | Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1 |
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| InChI | InChI=1S/C28H30N8O2/c1-20-14-22(16-23(37)15-20)27-24(19-36(34-27)9-5-29)25-17-26(31-7-3-8-35-10-12-38-13-11-35)33-28(32-25)21-4-2-6-30-18-21/h2,4,6,14-19,37H,3,7-13H2,1H3,(H,31,32,33) |
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| InChIKey | YQMQONLFNKOWAC-UHFFFAOYSA-N |
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| XLogP | 3.74 |
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| TPSA | 125.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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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 | 510.60 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 118726570) is 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is YQMQONLFNKOWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-20-14-22(16-23(37)15-20)27-24(19-36(34-27)9-5-29)25-17-26(31-7-3-8-35-10-12-38-13-11-35)33-28(32-25)21-4-2-6-30-18-21/h2,4,6,14-19,37H,3,7-13H2,1H3,(H,31,32,33).
What are the key properties of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 510.60 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118726570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).