About N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 122487517) has the molecular formula C26H29N7O2
and a molecular weight of 471.57 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide |
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| PubChem CID | 122487517 |
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| Molecular Formula | C26H29N7O2 |
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| Molecular Weight | 471.57 g/mol |
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| Exact Mass | 471.24 |
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| IUPAC Name | N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide |
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| SMILES | CCOc1ccc([C@H](C)NC(=O)c2ncc(-c3nc(C)cc(Nc4cc(C)[nH]n4)n3)cc2C)cc1 |
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| InChI | InChI=1S/C26H29N7O2/c1-6-35-21-9-7-19(8-10-21)18(5)29-26(34)24-15(2)11-20(14-27-24)25-28-16(3)12-22(31-25)30-23-13-17(4)32-33-23/h7-14,18H,6H2,1-5H3,(H,29,34)(H2,28,30,31,32,33)/t18-/m0/s1 |
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| InChIKey | KWNYBFJOKAOBJR-SFHVURJKSA-N |
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| XLogP | 4.82 |
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| TPSA | 117.71 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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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 | 471.57 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (CID 122487517) is N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is CCOc1ccc([C@H](C)NC(=O)c2ncc(-c3nc(C)cc(Nc4cc(C)[nH]n4)n3)cc2C)cc1.
What is the InChIKey of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is KWNYBFJOKAOBJR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-6-35-21-9-7-19(8-10-21)18(5)29-26(34)24-15(2)11-20(14-27-24)25-28-16(3)12-22(31-25)30-23-13-17(4)32-33-23/h7-14,18H,6H2,1-5H3,(H,29,34)(H2,28,30,31,32,33)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-methyl-5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 122487517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).