About (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol
(2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol (PubChem CID 164614171) has the molecular formula C20H18ClN5O
and a molecular weight of 379.85 g/mol. Its IUPAC name is (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol.
Molecular Properties
| Compound Name | (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol |
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| PubChem CID | 164614171 |
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| Molecular Formula | C20H18ClN5O |
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| Molecular Weight | 379.85 g/mol |
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| Exact Mass | 379.12 |
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| IUPAC Name | (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol |
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| SMILES | Cc1[nH]nc2ncc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12 |
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| InChI | InChI=1S/C20H18ClN5O/c1-12-16-7-14(9-23-20(16)26-25-12)17-8-15(10-22-19(17)21)24-18(11-27)13-5-3-2-4-6-13/h2-10,18,24,27H,11H2,1H3,(H,23,25,26)/t18-/m0/s1 |
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| InChIKey | VSIAIRQSYURWTI-SFHVURJKSA-N |
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| XLogP | 4.13 |
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| TPSA | 86.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 27 |
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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 | 379.85 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol?
The IUPAC name of (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol (CID 164614171) is (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol.
What is the SMILES notation for (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol?
The canonical SMILES for (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol is Cc1[nH]nc2ncc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12.
What is the InChIKey of (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol?
The InChIKey is VSIAIRQSYURWTI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-12-16-7-14(9-23-20(16)26-25-12)17-8-15(10-22-19(17)21)24-18(11-27)13-5-3-2-4-6-13/h2-10,18,24,27H,11H2,1H3,(H,23,25,26)/t18-/m0/s1.
What are the key properties of (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol?
(2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol has a molecular weight of 379.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-chloro-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 164614171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).