About [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 166628791) has the molecular formula C27H29FN8O
and a molecular weight of 500.58 g/mol. Its IUPAC name is [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone |
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| PubChem CID | 166628791 |
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| Molecular Formula | C27H29FN8O |
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| Molecular Weight | 500.58 g/mol |
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| Exact Mass | 500.24 |
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| IUPAC Name | [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone |
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| SMILES | Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2nc1C |
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| InChI | InChI=1S/C27H29FN8O/c1-16(2)35-9-11-36(12-10-35)26(37)20-6-8-24(29-14-20)33-27-30-15-21(28)25(34-27)19-5-7-22-23(13-19)32-18(4)17(3)31-22/h5-8,13-16H,9-12H2,1-4H3,(H,29,30,33,34) |
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| InChIKey | JUZANJIMZRAQDG-UHFFFAOYSA-N |
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| XLogP | 4.15 |
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| TPSA | 100.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 500.58 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 166628791) is [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2nc1C.
What is the InChIKey of [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is JUZANJIMZRAQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O/c1-16(2)35-9-11-36(12-10-35)26(37)20-6-8-24(29-14-20)33-27-30-15-21(28)25(34-27)19-5-7-22-23(13-19)32-18(4)17(3)31-22/h5-8,13-16H,9-12H2,1-4H3,(H,29,30,33,34).
What are the key properties of [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 500.58 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 166628791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).