About [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone (PubChem CID 23729069) has the molecular formula C30H31F2N7O2
and a molecular weight of 559.62 g/mol. Its IUPAC name is [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone |
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| PubChem CID | 23729069 |
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| Molecular Formula | C30H31F2N7O2 |
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| Molecular Weight | 559.62 g/mol |
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| Exact Mass | 559.25 |
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| IUPAC Name | [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone |
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| SMILES | Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCC(c5ccc(F)cc5)CC4)nc3)ncc2F)n1C1CCOCC1 |
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| InChI | InChI=1S/C30H31F2N7O2/c1-19-33-18-27(39(19)24-10-14-41-15-11-24)28-25(32)17-35-30(37-28)36-23-6-7-26(34-16-23)29(40)38-12-8-21(9-13-38)20-2-4-22(31)5-3-20/h2-7,16-18,21,24H,8-15H2,1H3,(H,35,36,37) |
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| InChIKey | DTQCTPFWWBHEQQ-UHFFFAOYSA-N |
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| XLogP | 5.44 |
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| TPSA | 98.06 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.62 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The IUPAC name of [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone (CID 23729069) is [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone is Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCC(c5ccc(F)cc5)CC4)nc3)ncc2F)n1C1CCOCC1.
What is the InChIKey of [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The InChIKey is DTQCTPFWWBHEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O2/c1-19-33-18-27(39(19)24-10-14-41-15-11-24)28-25(32)17-35-30(37-28)36-23-6-7-26(34-16-23)29(40)38-12-8-21(9-13-38)20-2-4-22(31)5-3-20/h2-7,16-18,21,24H,8-15H2,1H3,(H,35,36,37).
What are the key properties of [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone has a molecular weight of 559.62 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 23729069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).