About N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide
N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide (PubChem CID 142506033) has the molecular formula C27H28N8O3
and a molecular weight of 512.57 g/mol. Its IUPAC name is N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide.
Molecular Properties
| Compound Name | N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide |
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| PubChem CID | 142506033 |
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| Molecular Formula | C27H28N8O3 |
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| Molecular Weight | 512.57 g/mol |
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| Exact Mass | 512.23 |
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| IUPAC Name | N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide |
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| SMILES | CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CCCCC(=O)NO)c2c(=O)n1-c1ccccc1 |
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| InChI | InChI=1S/C27H28N8O3/c1-2-19(32-25-23-24(29-15-28-23)30-16-31-25)26-33-20-13-8-10-17(9-6-7-14-21(36)34-38)22(20)27(37)35(26)18-11-4-3-5-12-18/h3-5,8,10-13,15-16,19,38H,2,6-7,9,14H2,1H3,(H,34,36)(H2,28,29,30,31,32)/t19-/m0/s1 |
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| InChIKey | FFOIKUZKPAJVBY-IBGZPJMESA-N |
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| XLogP | 3.83 |
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| TPSA | 150.71 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.57 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 4 |
| 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-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide?
The IUPAC name of N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide (CID 142506033) is N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide.
What is the SMILES notation for N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide?
The canonical SMILES for N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(CCCCC(=O)NO)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide?
The InChIKey is FFOIKUZKPAJVBY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28N8O3/c1-2-19(32-25-23-24(29-15-28-23)30-16-31-25)26-33-20-13-8-10-17(9-6-7-14-21(36)34-38)22(20)27(37)35(26)18-11-4-3-5-12-18/h3-5,8,10-13,15-16,19,38H,2,6-7,9,14H2,1H3,(H,34,36)(H2,28,29,30,31,32)/t19-/m0/s1.
What are the key properties of N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide?
N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide has a molecular weight of 512.57 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]pentanamide is sourced from PubChem (CID 142506033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).