About N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (PubChem CID 177379658) has the molecular formula C26H30ClN7O4
and a molecular weight of 540.02 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.
Molecular Properties
| Compound Name | N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide |
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| PubChem CID | 177379658 |
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| Molecular Formula | C26H30ClN7O4 |
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| Molecular Weight | 540.02 g/mol |
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| Exact Mass | 539.20 |
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| IUPAC Name | N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide |
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| SMILES | CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl |
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| InChI | InChI=1S/C26H30ClN7O4/c1-28-25(37)19-8-6-7-9-21(19)32-24-20(27)16-29-26(33-24)31-18-14-12-17(13-15-18)30-22(35)10-4-2-3-5-11-23(36)34-38/h6-9,12-16,38H,2-5,10-11H2,1H3,(H,28,37)(H,30,35)(H,34,36)(H2,29,31,32,33) |
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| InChIKey | GQQBUTCPDHQVTA-UHFFFAOYSA-N |
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| XLogP | 4.76 |
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| TPSA | 157.37 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.02 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
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-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (CID 177379658) is N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl.
What is the InChIKey of N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is GQQBUTCPDHQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O4/c1-28-25(37)19-8-6-7-9-21(19)32-24-20(27)16-29-26(33-24)31-18-14-12-17(13-15-18)30-22(35)10-4-2-3-5-11-23(36)34-38/h6-9,12-16,38H,2-5,10-11H2,1H3,(H,28,37)(H,30,35)(H,34,36)(H2,29,31,32,33).
What are the key properties of N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?
N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 540.02 g/mol, XLogP of 4.76, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 177379658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).