About N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide
N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide (PubChem CID 122520519) has the molecular formula C28H33FN8O2
and a molecular weight of 532.62 g/mol. Its IUPAC name is N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide |
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| PubChem CID | 122520519 |
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| Molecular Formula | C28H33FN8O2 |
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| Molecular Weight | 532.62 g/mol |
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| Exact Mass | 532.27 |
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| IUPAC Name | N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide |
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| SMILES | CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N(C)CC)nc2)CC1 |
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| InChI | InChI=1S/C28H33FN8O2/c1-5-35(4)28(38)24-26(34-23-10-7-19(16-30-23)37-13-11-36(6-2)12-14-37)31-17-32-27(24)39-22-9-8-21-20(25(22)29)15-18(3)33-21/h7-10,15-17,33H,5-6,11-14H2,1-4H3,(H,30,31,32,34) |
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| InChIKey | XVKFMFIVBGJWQK-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 102.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.62 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide (CID 122520519) is N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide is CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)N(C)CC)nc2)CC1.
What is the InChIKey of N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
The InChIKey is XVKFMFIVBGJWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O2/c1-5-35(4)28(38)24-26(34-23-10-7-19(16-30-23)37-13-11-36(6-2)12-14-37)31-17-32-27(24)39-22-9-8-21-20(25(22)29)15-18(3)33-21/h7-10,15-17,33H,5-6,11-14H2,1-4H3,(H,30,31,32,34).
What are the key properties of N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide?
N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 122520519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).