About 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide
6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide (PubChem CID 71596999) has the molecular formula C24H26F4N8O2
and a molecular weight of 534.52 g/mol. Its IUPAC name is 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide |
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| PubChem CID | 71596999 |
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| Molecular Formula | C24H26F4N8O2 |
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| Molecular Weight | 534.52 g/mol |
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| Exact Mass | 534.21 |
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| IUPAC Name | 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide |
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| SMILES | CN1CCN(CCCOc2ncc(Nc3ncc(-c4ccc(C(F)(F)F)c(F)c4)nc3C(N)=O)cn2)CC1 |
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| InChI | InChI=1S/C24H26F4N8O2/c1-35-6-8-36(9-7-35)5-2-10-38-23-31-12-16(13-32-23)33-22-20(21(29)37)34-19(14-30-22)15-3-4-17(18(25)11-15)24(26,27)28/h3-4,11-14H,2,5-10H2,1H3,(H2,29,37)(H,30,33) |
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| InChIKey | MDRCPEBMFQYFCX-UHFFFAOYSA-N |
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| XLogP | 2.95 |
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| TPSA | 122.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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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 | 534.52 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide?
The IUPAC name of 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide (CID 71596999) is 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide?
The canonical SMILES for 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide is CN1CCN(CCCOc2ncc(Nc3ncc(-c4ccc(C(F)(F)F)c(F)c4)nc3C(N)=O)cn2)CC1.
What is the InChIKey of 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide?
The InChIKey is MDRCPEBMFQYFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N8O2/c1-35-6-8-36(9-7-35)5-2-10-38-23-31-12-16(13-32-23)33-22-20(21(29)37)34-19(14-30-22)15-3-4-17(18(25)11-15)24(26,27)28/h3-4,11-14H,2,5-10H2,1H3,(H2,29,37)(H,30,33).
What are the key properties of 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide?
6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[[2-[3-(4-methylpiperazin-1-yl)propoxy]pyrimidin-5-yl]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 71596999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).