About 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 118726564) has the molecular formula C28H30N8O2
and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile |
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| PubChem CID | 118726564 |
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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-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile |
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| SMILES | COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCN3CCOCC3)nc(-c3cccnc3)n2)c1 |
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| InChI | InChI=1S/C28H30N8O2/c1-20-14-22(16-23(15-20)37-2)27-24(19-36(34-27)8-5-29)25-17-26(31-7-9-35-10-12-38-13-11-35)33-28(32-25)21-4-3-6-30-18-21/h3-4,6,14-19H,7-13H2,1-2H3,(H,31,32,33) |
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| InChIKey | BUFPQXRLSMHRJW-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 114.01 Ų |
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| H-Bond Donors | 1 |
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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 | 3.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 118726564) is 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCN3CCOCC3)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is BUFPQXRLSMHRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-20-14-22(16-23(15-20)37-2)27-24(19-36(34-27)8-5-29)25-17-26(31-7-9-35-10-12-38-13-11-35)33-28(32-25)21-4-3-6-30-18-21/h3-4,6,14-19H,7-13H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 510.60 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118726564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).