About 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (PubChem CID 58891379) has the molecular formula C20H24BrN5O4S
and a molecular weight of 510.41 g/mol. Its IUPAC name is 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide |
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| PubChem CID | 58891379 |
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| Molecular Formula | C20H24BrN5O4S |
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| Molecular Weight | 510.41 g/mol |
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| Exact Mass | 509.07 |
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| IUPAC Name | 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide |
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| SMILES | CC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3ccc(C)o3)c2)ncc1Br |
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| InChI | InChI=1S/C20H24BrN5O4S/c1-3-14(12-27)24-19-18(21)11-22-20(26-19)25-15-5-4-6-17(9-15)31(28,29)23-10-16-8-7-13(2)30-16/h4-9,11,14,23,27H,3,10,12H2,1-2H3,(H2,22,24,25,26)/t14-/m1/s1 |
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| InChIKey | OMQITYLLWBUKKU-CQSZACIVSA-N |
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| XLogP | 3.55 |
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| TPSA | 129.38 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.41 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (CID 58891379) is 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide is CC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3ccc(C)o3)c2)ncc1Br.
What is the InChIKey of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The InChIKey is OMQITYLLWBUKKU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24BrN5O4S/c1-3-14(12-27)24-19-18(21)11-22-20(26-19)25-15-5-4-6-17(9-15)31(28,29)23-10-16-8-7-13(2)30-16/h4-9,11,14,23,27H,3,10,12H2,1-2H3,(H2,22,24,25,26)/t14-/m1/s1.
What are the key properties of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide has a molecular weight of 510.41 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 58891379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).