About [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride
[4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride (PubChem CID 69259580) has the molecular formula C25H24ClFN6O4S
and a molecular weight of 559.02 g/mol. Its IUPAC name is [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride.
Molecular Properties
| Compound Name | [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride |
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| PubChem CID | 69259580 |
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| Molecular Formula | C25H24ClFN6O4S |
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| Molecular Weight | 559.02 g/mol |
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| Exact Mass | 558.13 |
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| IUPAC Name | [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride |
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| SMILES | CS(=O)(=O)c1ncc(-c2nc(Nc3ccc(C(=O)c4ccccn4)cc3)ncc2F)n1C1CCOCC1.Cl |
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| InChI | InChI=1S/C25H23FN6O4S.ClH/c1-37(34,35)25-29-15-21(32(25)18-9-12-36-13-10-18)22-19(26)14-28-24(31-22)30-17-7-5-16(6-8-17)23(33)20-4-2-3-11-27-20;/h2-8,11,14-15,18H,9-10,12-13H2,1H3,(H,28,30,31);1H |
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| InChIKey | IBVVXWPZYXAPPT-UHFFFAOYSA-N |
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| XLogP | 4.03 |
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| TPSA | 128.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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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 | 559.02 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride?
The IUPAC name of [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride (CID 69259580) is [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride?
The canonical SMILES for [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride is CS(=O)(=O)c1ncc(-c2nc(Nc3ccc(C(=O)c4ccccn4)cc3)ncc2F)n1C1CCOCC1.Cl.
What is the InChIKey of [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride?
The InChIKey is IBVVXWPZYXAPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O4S.ClH/c1-37(34,35)25-29-15-21(32(25)18-9-12-36-13-10-18)22-19(26)14-28-24(31-22)30-17-7-5-16(6-8-17)23(33)20-4-2-3-11-27-20;/h2-8,11,14-15,18H,9-10,12-13H2,1H3,(H,28,30,31);1H.
What are the key properties of [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride?
[4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride has a molecular weight of 559.02 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride is sourced from PubChem (CID 69259580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).