About (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide
(2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide (PubChem CID 57438605) has the molecular formula C21H18ClFN6O4
and a molecular weight of 472.86 g/mol. Its IUPAC name is (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide.
Molecular Properties
| Compound Name | (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide |
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| PubChem CID | 57438605 |
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| Molecular Formula | C21H18ClFN6O4 |
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| Molecular Weight | 472.86 g/mol |
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| Exact Mass | 472.11 |
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| IUPAC Name | (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide |
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| SMILES | O=C(Nc1ccc(F)cn1)[C@@H](COCCO)Oc1ncnc2c1cnn2-c1ccccc1Cl |
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| InChI | InChI=1S/C21H18ClFN6O4/c22-15-3-1-2-4-16(15)29-19-14(10-27-29)21(26-12-25-19)33-17(11-32-8-7-30)20(31)28-18-6-5-13(23)9-24-18/h1-6,9-10,12,17,30H,7-8,11H2,(H,24,28,31)/t17-/m1/s1 |
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| InChIKey | VPDZTPHDUAHHPV-QGZVFWFLSA-N |
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| XLogP | 2.40 |
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| TPSA | 124.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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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 | 472.86 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide?
The IUPAC name of (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide (CID 57438605) is (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide.
What is the SMILES notation for (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide?
The canonical SMILES for (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide is O=C(Nc1ccc(F)cn1)[C@@H](COCCO)Oc1ncnc2c1cnn2-c1ccccc1Cl.
What is the InChIKey of (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide?
The InChIKey is VPDZTPHDUAHHPV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18ClFN6O4/c22-15-3-1-2-4-16(15)29-19-14(10-27-29)21(26-12-25-19)33-17(11-32-8-7-30)20(31)28-18-6-5-13(23)9-24-18/h1-6,9-10,12,17,30H,7-8,11H2,(H,24,28,31)/t17-/m1/s1.
What are the key properties of (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide?
(2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide has a molecular weight of 472.86 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-fluoro-2-pyridinyl)-3-(2-hydroxyethoxy)propanamide is sourced from PubChem (CID 57438605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).