About 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide (PubChem CID 58891289) has the molecular formula C20H27BrN6O4S
and a molecular weight of 527.45 g/mol. Its IUPAC name is 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide |
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| PubChem CID | 58891289 |
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| Molecular Formula | C20H27BrN6O4S |
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| Molecular Weight | 527.45 g/mol |
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| Exact Mass | 526.10 |
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| IUPAC Name | 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide |
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| SMILES | C[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCCCN3CCCC3=O)c2)ncc1Br |
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| InChI | InChI=1S/C20H27BrN6O4S/c1-14(13-28)24-19-17(21)12-22-20(26-19)25-15-5-2-6-16(11-15)32(30,31)23-8-4-10-27-9-3-7-18(27)29/h2,5-6,11-12,14,23,28H,3-4,7-10,13H2,1H3,(H2,22,24,25,26)/t14-/m1/s1 |
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| InChIKey | XNEVTOKXOOQLRB-CQSZACIVSA-N |
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| XLogP | 2.07 |
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| TPSA | 136.55 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.45 |
| LogP ≤ 5 | 2.07 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide with MolForge
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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-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide (CID 58891289) is 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide is C[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCCCN3CCCC3=O)c2)ncc1Br.
What is the InChIKey of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
The InChIKey is XNEVTOKXOOQLRB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27BrN6O4S/c1-14(13-28)24-19-17(21)12-22-20(26-19)25-15-5-2-6-16(11-15)32(30,31)23-8-4-10-27-9-3-7-18(27)29/h2,5-6,11-12,14,23,28H,3-4,7-10,13H2,1H3,(H2,22,24,25,26)/t14-/m1/s1.
What are the key properties of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide?
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide has a molecular weight of 527.45 g/mol, XLogP of 2.07, 11 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-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 58891289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).