About N-hydroxy-N-methyl-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide
N-hydroxy-N-methyl-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide (PubChem CID 142506035) has the molecular formula C31H29N9O3
and a molecular weight of 575.63 g/mol. Its IUPAC name is N-hydroxy-N-methyl-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-N-methyl-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 | 142506035 |
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| Molecular Formula | C31H29N9O3 |
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| Molecular Weight | 575.63 g/mol |
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| Exact Mass | 575.24 |
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| IUPAC Name | N-hydroxy-N-methyl-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)N(C)O)cc3)c2c(=O)n1-c1ccccc1 |
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| InChI | InChI=1S/C31H29N9O3/c1-3-22(37-28-26-27(34-17-33-26)35-18-36-28)29-38-24-11-7-10-23(25(24)31(42)40(29)21-8-5-4-6-9-21)32-16-19-12-14-20(15-13-19)30(41)39(2)43/h4-15,17-18,22,32,43H,3,16H2,1-2H3,(H2,33,34,35,36,37)/t22-/m0/s1 |
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| InChIKey | YGFWAIWNAHXZRX-QFIPXVFZSA-N |
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| XLogP | 4.69 |
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| TPSA | 153.95 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 575.63 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 4 |
| 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-N-methyl-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-N-methyl-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide (CID 142506035) is N-hydroxy-N-methyl-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-N-methyl-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-N-methyl-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)N(C)O)cc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-hydroxy-N-methyl-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide?
The InChIKey is YGFWAIWNAHXZRX-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H29N9O3/c1-3-22(37-28-26-27(34-17-33-26)35-18-36-28)29-38-24-11-7-10-23(25(24)31(42)40(29)21-8-5-4-6-9-21)32-16-19-12-14-20(15-13-19)30(41)39(2)43/h4-15,17-18,22,32,43H,3,16H2,1-2H3,(H2,33,34,35,36,37)/t22-/m0/s1.
What are the key properties of N-hydroxy-N-methyl-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide?
N-hydroxy-N-methyl-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide has a molecular weight of 575.63 g/mol, XLogP of 4.69, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-methyl-4-[[[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]amino]methyl]benzamide is sourced from PubChem (CID 142506035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).