About N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 122520533) has the molecular formula C28H32FN7O2
and a molecular weight of 517.61 g/mol. Its IUPAC name is N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide |
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| PubChem CID | 122520533 |
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| Molecular Formula | C28H32FN7O2 |
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| Molecular Weight | 517.61 g/mol |
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| Exact Mass | 517.26 |
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| IUPAC Name | N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide |
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| SMILES | CCN(C)C(=O)c1c(Nc2ccc(N3CCN(C)CC3)cc2)ncnc1Oc1ccc2[nH]c(C)cc2c1F |
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| InChI | InChI=1S/C28H32FN7O2/c1-5-35(4)28(37)24-26(33-19-6-8-20(9-7-19)36-14-12-34(3)13-15-36)30-17-31-27(24)38-23-11-10-22-21(25(23)29)16-18(2)32-22/h6-11,16-17,32H,5,12-15H2,1-4H3,(H,30,31,33) |
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| InChIKey | YXYIZUISFSQDCH-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 89.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.61 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 122520533) is N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is CCN(C)C(=O)c1c(Nc2ccc(N3CCN(C)CC3)cc2)ncnc1Oc1ccc2[nH]c(C)cc2c1F.
What is the InChIKey of N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is YXYIZUISFSQDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-5-35(4)28(37)24-26(33-19-6-8-20(9-7-19)36-14-12-34(3)13-15-36)30-17-31-27(24)38-23-11-10-22-21(25(23)29)16-18(2)32-22/h6-11,16-17,32H,5,12-15H2,1-4H3,(H,30,31,33).
What are the key properties of N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).