About N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (PubChem CID 164616925) has the molecular formula C27H33ClN6O5S
and a molecular weight of 589.12 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.
Molecular Properties
| Compound Name | N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide |
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| PubChem CID | 164616925 |
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| Molecular Formula | C27H33ClN6O5S |
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| Molecular Weight | 589.12 g/mol |
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| Exact Mass | 588.19 |
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| IUPAC Name | N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide |
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| SMILES | CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl |
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| InChI | InChI=1S/C27H33ClN6O5S/c1-18(2)40(38,39)23-10-8-7-9-22(23)32-26-21(28)17-29-27(33-26)31-20-15-13-19(14-16-20)30-24(35)11-5-3-4-6-12-25(36)34-37/h7-10,13-18,37H,3-6,11-12H2,1-2H3,(H,30,35)(H,34,36)(H2,29,31,32,33) |
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| InChIKey | LQLASCOWIMXGMI-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 162.41 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.12 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (CID 164616925) is N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl.
What is the InChIKey of N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is LQLASCOWIMXGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O5S/c1-18(2)40(38,39)23-10-8-7-9-22(23)32-26-21(28)17-29-27(33-26)31-20-15-13-19(14-16-20)30-24(35)11-5-3-4-6-12-25(36)34-37/h7-10,13-18,37H,3-6,11-12H2,1-2H3,(H,30,35)(H,34,36)(H2,29,31,32,33).
What are the key properties of N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 589.12 g/mol, XLogP of 5.58, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 164616925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).