About 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile (PubChem CID 59174442) has the molecular formula C23H21F2N5O3
and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile.
Molecular Properties
| Compound Name | 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile |
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| PubChem CID | 59174442 |
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| Molecular Formula | C23H21F2N5O3 |
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| Molecular Weight | 453.45 g/mol |
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| Exact Mass | 453.16 |
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| IUPAC Name | 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile |
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| SMILES | C=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1 |
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| InChI | InChI=1S/C23H21F2N5O3/c1-14(12-26)21(31)15-4-3-5-16(10-15)28-22-19(25)13-27-23(30-22)29-17-6-7-20(18(24)11-17)33-9-8-32-2/h3-7,10-11,13,21,31H,1,8-9H2,2H3,(H2,27,28,29,30) |
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| InChIKey | TUGDIGMTHDVOSV-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 112.32 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 453.45 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
The IUPAC name of 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile (CID 59174442) is 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
The canonical SMILES for 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile is C=C(C#N)C(O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.
What is the InChIKey of 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
The InChIKey is TUGDIGMTHDVOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-14(12-26)21(31)15-4-3-5-16(10-15)28-22-19(25)13-27-23(30-22)29-17-6-7-20(18(24)11-17)33-9-8-32-2/h3-7,10-11,13,21,31H,1,8-9H2,2H3,(H2,27,28,29,30).
What are the key properties of 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile?
2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile has a molecular weight of 453.45 g/mol, XLogP of 4.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile is sourced from PubChem (CID 59174442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).