About [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 67037200) has the molecular formula C28H37FN8O
and a molecular weight of 520.66 g/mol. Its IUPAC name is [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone |
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| PubChem CID | 67037200 |
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| Molecular Formula | C28H37FN8O |
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| Molecular Weight | 520.66 g/mol |
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| Exact Mass | 520.31 |
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| IUPAC Name | [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone |
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| SMILES | Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3)ncc2F)n1C(C)C |
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| InChI | InChI=1S/C28H37FN8O/c1-19(2)37-20(3)30-18-25(37)26-24(29)17-31-28(33-26)32-22-7-5-21(6-8-22)27(38)36-11-9-23(10-12-36)35-15-13-34(4)14-16-35/h5-8,17-19,23H,9-16H2,1-4H3,(H,31,32,33) |
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| InChIKey | ITRGCXMZGJZTLO-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 82.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 520.66 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 67037200) is [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3)ncc2F)n1C(C)C.
What is the InChIKey of [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is ITRGCXMZGJZTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN8O/c1-19(2)37-20(3)30-18-25(37)26-24(29)17-31-28(33-26)32-22-7-5-21(6-8-22)27(38)36-11-9-23(10-12-36)35-15-13-34(4)14-16-35/h5-8,17-19,23H,9-16H2,1-4H3,(H,31,32,33).
What are the key properties of [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 520.66 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 67037200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).