About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 5329823) has the molecular formula C27H24F4N6O3S
and a molecular weight of 588.59 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea |
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| PubChem CID | 5329823 |
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| Molecular Formula | C27H24F4N6O3S |
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| Molecular Weight | 588.59 g/mol |
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| Exact Mass | 588.16 |
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| IUPAC Name | 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea |
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| SMILES | CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1 |
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| InChI | InChI=1S/C27H24F4N6O3S/c1-37(24-12-13-32-25(36-24)33-20-5-3-4-17(14-20)16-41(2,39)40)21-9-7-19(8-10-21)34-26(38)35-23-15-18(27(29,30)31)6-11-22(23)28/h3-15H,16H2,1-2H3,(H,32,33,36)(H2,34,35,38) |
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| InChIKey | YASZGQQVIQVOFA-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 116.32 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.59 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (CID 5329823) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is YASZGQQVIQVOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O3S/c1-37(24-12-13-32-25(36-24)33-20-5-3-4-17(14-20)16-41(2,39)40)21-9-7-19(8-10-21)34-26(38)35-23-15-18(27(29,30)31)6-11-22(23)28/h3-15H,16H2,1-2H3,(H,32,33,36)(H2,34,35,38).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 588.59 g/mol, XLogP of 6.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 5329823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).