About 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide
6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide (PubChem CID 87657923) has the molecular formula C20H26N8O2S
and a molecular weight of 442.55 g/mol. Its IUPAC name is 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide.
Molecular Properties
| Compound Name | 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide |
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| PubChem CID | 87657923 |
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| Molecular Formula | C20H26N8O2S |
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| Molecular Weight | 442.55 g/mol |
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| Exact Mass | 442.19 |
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| IUPAC Name | 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide |
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| SMILES | Cc1cc(Nc2cc(NCCCCCC(=O)NO)nc(Sc3ccc(N)cc3)n2)n[nH]1 |
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| InChI | InChI=1S/C20H26N8O2S/c1-13-11-18(27-26-13)23-17-12-16(22-10-4-2-3-5-19(29)28-30)24-20(25-17)31-15-8-6-14(21)7-9-15/h6-9,11-12,30H,2-5,10,21H2,1H3,(H,28,29)(H3,22,23,24,25,26,27) |
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| InChIKey | JXRRUIVMBYMHEO-UHFFFAOYSA-N |
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| XLogP | 3.46 |
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| TPSA | 153.87 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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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 | 442.55 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide?
The IUPAC name of 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide (CID 87657923) is 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide?
The canonical SMILES for 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide is Cc1cc(Nc2cc(NCCCCCC(=O)NO)nc(Sc3ccc(N)cc3)n2)n[nH]1.
What is the InChIKey of 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide?
The InChIKey is JXRRUIVMBYMHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2S/c1-13-11-18(27-26-13)23-17-12-16(22-10-4-2-3-5-19(29)28-30)24-20(25-17)31-15-8-6-14(21)7-9-15/h6-9,11-12,30H,2-5,10,21H2,1H3,(H,28,29)(H3,22,23,24,25,26,27).
What are the key properties of 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide?
6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide has a molecular weight of 442.55 g/mol, XLogP of 3.46, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-aminophenyl)sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-N-hydroxyhexanamide is sourced from PubChem (CID 87657923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).