About N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide
N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide (PubChem CID 142506189) has the molecular formula C30H27N9O3
and a molecular weight of 561.61 g/mol. Its IUPAC name is N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide.
Molecular Properties
| Compound Name | N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide |
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| PubChem CID | 142506189 |
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| Molecular Formula | C30H27N9O3 |
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| Molecular Weight | 561.61 g/mol |
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| Exact Mass | 561.22 |
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| IUPAC Name | N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide |
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| SMILES | CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1 |
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| InChI | InChI=1S/C30H27N9O3/c1-2-21(36-27-25-26(33-16-32-25)34-17-35-27)28-37-23-10-6-9-22(24(23)30(41)39(28)20-7-4-3-5-8-20)31-15-18-11-13-19(14-12-18)29(40)38-42/h3-14,16-17,21,31,42H,2,15H2,1H3,(H,38,40)(H2,32,33,34,35,36)/t21-/m0/s1 |
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| InChIKey | OLUMCBYQNVOFLW-NRFANRHFSA-N |
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| XLogP | 4.35 |
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| TPSA | 162.74 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.61 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'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-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide (CID 142506189) is N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide?
The InChIKey is OLUMCBYQNVOFLW-NRFANRHFSA-N. The full InChI is InChI=1S/C30H27N9O3/c1-2-21(36-27-25-26(33-16-32-25)34-17-35-27)28-37-23-10-6-9-22(24(23)30(41)39(28)20-7-4-3-5-8-20)31-15-18-11-13-19(14-12-18)29(40)38-42/h3-14,16-17,21,31,42H,2,15H2,1H3,(H,38,40)(H2,32,33,34,35,36)/t21-/m0/s1.
What are the key properties of N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide?
N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide has a molecular weight of 561.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide is sourced from PubChem (CID 142506189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).