About 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 58890999) has the molecular formula C21H21BrF3N5O3S
and a molecular weight of 560.40 g/mol. Its IUPAC name is 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide |
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| PubChem CID | 58890999 |
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| Molecular Formula | C21H21BrF3N5O3S |
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| Molecular Weight | 560.40 g/mol |
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| Exact Mass | 559.05 |
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| IUPAC Name | 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide |
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| SMILES | C[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)c2)ncc1Br |
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| InChI | InChI=1S/C21H21BrF3N5O3S/c1-13(12-31)28-19-18(22)11-26-20(30-19)29-16-6-3-7-17(9-16)34(32,33)27-10-14-4-2-5-15(8-14)21(23,24)25/h2-9,11,13,27,31H,10,12H2,1H3,(H2,26,28,29,30)/t13-/m1/s1 |
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| InChIKey | GSLCIMBHXOOWFC-CYBMUJFWSA-N |
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| XLogP | 4.27 |
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| TPSA | 116.24 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.40 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 58890999) is 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is C[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)c2)ncc1Br.
What is the InChIKey of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is GSLCIMBHXOOWFC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21BrF3N5O3S/c1-13(12-31)28-19-18(22)11-26-20(30-19)29-16-6-3-7-17(9-16)34(32,33)27-10-14-4-2-5-15(8-14)21(23,24)25/h2-9,11,13,27,31H,10,12H2,1H3,(H2,26,28,29,30)/t13-/m1/s1.
What are the key properties of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 560.40 g/mol, XLogP of 4.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 58890999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).