About 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 70883545) has the molecular formula C26H21FIN7O2
and a molecular weight of 609.40 g/mol. Its IUPAC name is 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid |
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| PubChem CID | 70883545 |
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| Molecular Formula | C26H21FIN7O2 |
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| Molecular Weight | 609.40 g/mol |
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| Exact Mass | 609.08 |
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| IUPAC Name | 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid |
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| SMILES | O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(I)c3)nc2NCCCc2nc3ccccc3[nH]2)c1 |
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| InChI | InChI=1S/C26H21FIN7O2/c27-19-8-7-17(11-20(19)28)32-26-31-14-18(15-10-16(25(36)37)13-29-12-15)24(35-26)30-9-3-6-23-33-21-4-1-2-5-22(21)34-23/h1-2,4-5,7-8,10-14H,3,6,9H2,(H,33,34)(H,36,37)(H2,30,31,32,35) |
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| InChIKey | NHMPGSMNWMCFRN-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 128.71 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.40 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 70883545) is 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(I)c3)nc2NCCCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is NHMPGSMNWMCFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FIN7O2/c27-19-8-7-17(11-20(19)28)32-26-31-14-18(15-10-16(25(36)37)13-29-12-15)24(35-26)30-9-3-6-23-33-21-4-1-2-5-22(21)34-23/h1-2,4-5,7-8,10-14H,3,6,9H2,(H,33,34)(H,36,37)(H2,30,31,32,35).
What are the key properties of 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 609.40 g/mol, XLogP of 5.65, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(4-fluoro-3-iodoanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70883545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).