About N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide
N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide (PubChem CID 59218358) has the molecular formula C26H24FN7O3
and a molecular weight of 501.52 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-carboxamide.
Molecular Properties
| Compound Name | N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide |
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| PubChem CID | 59218358 |
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| Molecular Formula | C26H24FN7O3 |
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| Molecular Weight | 501.52 g/mol |
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| Exact Mass | 501.19 |
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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-carboxamide |
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| SMILES | Cn1c(Nc2cccc(F)c2)ncc(-c2ccc(Oc3ccnc(NC(=O)N4CCCC4)c3)cn2)c1=O |
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| InChI | InChI=1S/C26H24FN7O3/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)37-19-9-10-28-23(14-19)32-26(36)34-11-2-3-12-34/h4-10,13-16H,2-3,11-12H2,1H3,(H,30,31)(H,28,32,36) |
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| InChIKey | PHEDZTOBPTYNLD-UHFFFAOYSA-N |
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| XLogP | 4.54 |
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| TPSA | 114.27 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 | 501.52 |
| LogP ≤ 5 | 4.54 |
| 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-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide (CID 59218358) is N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide.
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-carboxamide?
The canonical SMILES for N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide is Cn1c(Nc2cccc(F)c2)ncc(-c2ccc(Oc3ccnc(NC(=O)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-carboxamide?
The InChIKey is PHEDZTOBPTYNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3/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)37-19-9-10-28-23(14-19)32-26(36)34-11-2-3-12-34/h4-10,13-16H,2-3,11-12H2,1H3,(H,30,31)(H,28,32,36).
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-carboxamide?
N-[4-[[6-[2-(3-fluoroanilino)-1-methyl-6-oxopyrimidin-5-yl]-3-pyridinyl]oxy]-2-pyridinyl]pyrrolidine-1-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 4.54, 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-carboxamide is sourced from PubChem (CID 59218358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).