About N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide
N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide (PubChem CID 143285709) has the molecular formula C26H25ClN4O3
and a molecular weight of 476.96 g/mol. Its IUPAC name is N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide.
Molecular Properties
| Compound Name | N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide |
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| PubChem CID | 143285709 |
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| Molecular Formula | C26H25ClN4O3 |
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| Molecular Weight | 476.96 g/mol |
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| Exact Mass | 476.16 |
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| IUPAC Name | N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide |
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| SMILES | CCC(C)(C)c1cc(C(=O)C(=O)Nc2ccc(Nc3ccnc(Cl)n3)c3ccccc23)c(C)o1 |
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| InChI | InChI=1S/C26H25ClN4O3/c1-5-26(3,4)21-14-18(15(2)34-21)23(32)24(33)30-20-11-10-19(16-8-6-7-9-17(16)20)29-22-12-13-28-25(27)31-22/h6-14H,5H2,1-4H3,(H,30,33)(H,28,29,31) |
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| InChIKey | ULIXXTIDXBEPCK-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 97.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.96 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide?
The IUPAC name of N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide (CID 143285709) is N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide?
The canonical SMILES for N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide is CCC(C)(C)c1cc(C(=O)C(=O)Nc2ccc(Nc3ccnc(Cl)n3)c3ccccc23)c(C)o1.
What is the InChIKey of N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide?
The InChIKey is ULIXXTIDXBEPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-5-26(3,4)21-14-18(15(2)34-21)23(32)24(33)30-20-11-10-19(16-8-6-7-9-17(16)20)29-22-12-13-28-25(27)31-22/h6-14H,5H2,1-4H3,(H,30,33)(H,28,29,31).
What are the key properties of N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide?
N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide has a molecular weight of 476.96 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chloropyrimidin-4-yl)amino]naphthalen-1-yl]-2-[2-methyl-5-(2-methylbutan-2-yl)furan-3-yl]-2-oxoacetamide is sourced from PubChem (CID 143285709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).