About N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide
N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide (PubChem CID 59218364) has the molecular formula C26H24FN7O2S
and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide.
Molecular Properties
| Compound Name | N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide |
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| PubChem CID | 59218364 |
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| Molecular Formula | C26H24FN7O2S |
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| Molecular Weight | 517.59 g/mol |
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| Exact Mass | 517.17 |
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| IUPAC Name | N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide |
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| SMILES | Cn1c(Nc2cccc(F)c2)ncc(-c2ccc(Oc3ccnc(NC(=S)N4CCCC4)c3)cn2)c1=O |
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| InChI | InChI=1S/C26H24FN7O2S/c1-33-24(35)21(16-30-25(33)31-18-6-4-5-17(27)13-18)22-8-7-20(15-29-22)36-19-9-10-28-23(14-19)32-26(37)34-11-2-3-12-34/h4-10,13-16H,2-3,11-12H2,1H3,(H,30,31)(H,28,32,37) |
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| InChIKey | UFXDGKVWRFRDBP-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 97.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.59 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide?
The IUPAC name of N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide (CID 59218364) is N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide is Cn1c(Nc2cccc(F)c2)ncc(-c2ccc(Oc3ccnc(NC(=S)N4CCCC4)c3)cn2)c1=O.
What is the InChIKey of N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide?
The InChIKey is UFXDGKVWRFRDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2S/c1-33-24(35)21(16-30-25(33)31-18-6-4-5-17(27)13-18)22-8-7-20(15-29-22)36-19-9-10-28-23(14-19)32-26(37)34-11-2-3-12-34/h4-10,13-16H,2-3,11-12H2,1H3,(H,30,31)(H,28,32,37).
What are the key properties of N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide?
N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide has a molecular weight of 517.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 59218364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).