About [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone
[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone (PubChem CID 68586001) has the molecular formula C34H34FN7O
and a molecular weight of 575.69 g/mol. Its IUPAC name is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone |
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| PubChem CID | 68586001 |
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| Molecular Formula | C34H34FN7O |
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| Molecular Weight | 575.69 g/mol |
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| Exact Mass | 575.28 |
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| IUPAC Name | [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone |
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| SMILES | Cc1ccc2cccc(CNC3CCN(C(=O)c4ccc(Nc5nccc(Nc6ccc(F)c(C)c6)n5)cc4)CC3)c2n1 |
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| InChI | InChI=1S/C34H34FN7O/c1-22-20-29(12-13-30(22)35)39-31-14-17-36-34(41-31)40-28-10-8-25(9-11-28)33(43)42-18-15-27(16-19-42)37-21-26-5-3-4-24-7-6-23(2)38-32(24)26/h3-14,17,20,27,37H,15-16,18-19,21H2,1-2H3,(H2,36,39,40,41) |
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| InChIKey | UCYDQPIWJOUNRW-UHFFFAOYSA-N |
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| XLogP | 6.66 |
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| TPSA | 95.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 575.69 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone?
The IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone (CID 68586001) is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone?
The canonical SMILES for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone is Cc1ccc2cccc(CNC3CCN(C(=O)c4ccc(Nc5nccc(Nc6ccc(F)c(C)c6)n5)cc4)CC3)c2n1.
What is the InChIKey of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone?
The InChIKey is UCYDQPIWJOUNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN7O/c1-22-20-29(12-13-30(22)35)39-31-14-17-36-34(41-31)40-28-10-8-25(9-11-28)33(43)42-18-15-27(16-19-42)37-21-26-5-3-4-24-7-6-23(2)38-32(24)26/h3-14,17,20,27,37H,15-16,18-19,21H2,1-2H3,(H2,36,39,40,41).
What are the key properties of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone?
[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone has a molecular weight of 575.69 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[(2-methylquinolin-8-yl)methylamino]piperidin-1-yl]methanone is sourced from PubChem (CID 68586001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).