About N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 118211171) has the molecular formula C27H24ClFN6O
and a molecular weight of 502.98 g/mol. Its IUPAC name is N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine |
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| PubChem CID | 118211171 |
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| Molecular Formula | C27H24ClFN6O |
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| Molecular Weight | 502.98 g/mol |
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| Exact Mass | 502.17 |
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| IUPAC Name | N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine |
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| SMILES | COc1ccc(C(Nc2ncnc3[nH]ncc23)c2cc(-c3cc(Cl)ccc3F)ncc2C(C)C)cc1 |
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| InChI | InChI=1S/C27H24ClFN6O/c1-15(2)21-12-30-24(20-10-17(28)6-9-23(20)29)11-19(21)25(16-4-7-18(36-3)8-5-16)34-26-22-13-33-35-27(22)32-14-31-26/h4-15,25H,1-3H3,(H2,31,32,33,34,35) |
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| InChIKey | FNPSHHZTBFIGQL-UHFFFAOYSA-N |
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| XLogP | 6.54 |
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| TPSA | 88.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.98 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 118211171) is N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is COc1ccc(C(Nc2ncnc3[nH]ncc23)c2cc(-c3cc(Cl)ccc3F)ncc2C(C)C)cc1.
What is the InChIKey of N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is FNPSHHZTBFIGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O/c1-15(2)21-12-30-24(20-10-17(28)6-9-23(20)29)11-19(21)25(16-4-7-18(36-3)8-5-16)34-26-22-13-33-35-27(22)32-14-31-26/h4-15,25H,1-3H3,(H2,31,32,33,34,35).
What are the key properties of N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 502.98 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118211171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).