About acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile
acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile (PubChem CID 155554194) has the molecular formula C22H27N9O3
and a molecular weight of 465.52 g/mol. Its IUPAC name is acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile.
Molecular Properties
| Compound Name | acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile |
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| PubChem CID | 155554194 |
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| Molecular Formula | C22H27N9O3 |
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| Molecular Weight | 465.52 g/mol |
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| Exact Mass | 465.22 |
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| IUPAC Name | acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile |
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| SMILES | CC(=O)O.CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1 |
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| InChI | InChI=1S/C20H23N9O.C2H4O2/c1-22-19-16(13-8-26-29(2)12-13)11-25-20(28-19)27-14-6-18(17(7-21)24-9-14)30-15-4-3-5-23-10-15;1-2(3)4/h6,8-9,11-12,15,23H,3-5,10H2,1-2H3,(H2,22,25,27,28);1H3,(H,3,4)/t15-;/m1./s1 |
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| InChIKey | GZTCTVFBVJLJOM-XFULWGLBSA-N |
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| XLogP | 2.15 |
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| TPSA | 162.90 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 465.52 |
| LogP ≤ 5 | 2.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile?
The IUPAC name of acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile (CID 155554194) is acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile.
What is the SMILES notation for acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile?
The canonical SMILES for acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile is CC(=O)O.CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1.
What is the InChIKey of acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile?
The InChIKey is GZTCTVFBVJLJOM-XFULWGLBSA-N. The full InChI is InChI=1S/C20H23N9O.C2H4O2/c1-22-19-16(13-8-26-29(2)12-13)11-25-20(28-19)27-14-6-18(17(7-21)24-9-14)30-15-4-3-5-23-10-15;1-2(3)4/h6,8-9,11-12,15,23H,3-5,10H2,1-2H3,(H2,22,25,27,28);1H3,(H,3,4)/t15-;/m1./s1.
What are the key properties of acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile?
acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile has a molecular weight of 465.52 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[[4-(methylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-[(3R)-piperidin-3-yl]oxypyridine-2-carbonitrile is sourced from PubChem (CID 155554194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).