About N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 138620689) has the molecular formula C28H31ClFN7O2
and a molecular weight of 552.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine |
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| PubChem CID | 138620689 |
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| Molecular Formula | C28H31ClFN7O2 |
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| Molecular Weight | 552.05 g/mol |
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| Exact Mass | 551.22 |
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| IUPAC Name | N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine |
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| SMILES | FCc1cc2c(CCN3CCOCC3)[nH]nc2cc1-c1cc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1 |
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| InChI | InChI=1S/C28H31ClFN7O2/c29-20-1-3-21(4-2-20)31-27-17-25(32-28(33-27)37-9-13-39-14-10-37)22-16-26-23(15-19(22)18-30)24(34-35-26)5-6-36-7-11-38-12-8-36/h1-4,15-17H,5-14,18H2,(H,34,35)(H,31,32,33) |
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| InChIKey | RYANSMWZFRHHIY-UHFFFAOYSA-N |
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| XLogP | 4.60 |
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| TPSA | 91.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.05 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine (CID 138620689) is N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine is FCc1cc2c(CCN3CCOCC3)[nH]nc2cc1-c1cc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is RYANSMWZFRHHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O2/c29-20-1-3-21(4-2-20)31-27-17-25(32-28(33-27)37-9-13-39-14-10-37)22-16-26-23(15-19(22)18-30)24(34-35-26)5-6-36-7-11-38-12-8-36/h1-4,15-17H,5-14,18H2,(H,34,35)(H,31,32,33).
What are the key properties of N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine?
N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 552.05 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-[5-(fluoromethyl)-3-(2-morpholin-4-ylethyl)-2H-indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 138620689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).