About N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 144952668) has the molecular formula C23H23FIN5O
and a molecular weight of 531.37 g/mol. Its IUPAC name is N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide |
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| PubChem CID | 144952668 |
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| Molecular Formula | C23H23FIN5O |
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| Molecular Weight | 531.37 g/mol |
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| Exact Mass | 531.09 |
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| IUPAC Name | N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(CCC)c(F)c3)ncc2I)c1 |
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| InChI | InChI=1S/C23H23FIN5O/c1-3-6-16-9-10-18(12-19(16)24)29-23-27-14-20(25)22(30-23)26-13-15-7-5-8-17(11-15)28-21(31)4-2/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,28,31)(H2,26,27,29,30) |
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| InChIKey | XDAGFNGWIKXGBK-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 78.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.37 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 144952668) is N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(CCC)c(F)c3)ncc2I)c1.
What is the InChIKey of N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is XDAGFNGWIKXGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FIN5O/c1-3-6-16-9-10-18(12-19(16)24)29-23-27-14-20(25)22(30-23)26-13-15-7-5-8-17(11-15)28-21(31)4-2/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,28,31)(H2,26,27,29,30).
What are the key properties of N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 531.37 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 144952668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).