N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide

C23H20IN8O3- — CID 142506075

About N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide

N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide (PubChem CID 142506075) has the molecular formula C23H20IN8O3- and a molecular weight of 583.37 g/mol. Its IUPAC name is N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide.

Molecular Properties

• Compound Name: N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide
• PubChem CID: 142506075
• Molecular Formula: C23H20IN8O3-
• Molecular Weight: 583.37 g/mol
• Exact Mass: 583.07
• IUPAC Name: N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide
• SMILES: CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc([I-]C(=O)NO)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C23H20IN8O3/c1-2-15(29-20-18-19(26-11-25-18)27-12-28-20)21-30-16-10-6-9-14(24-23(34)31-35)17(16)22(33)32(21)13-7-4-3-5-8-13/h3-12,15,35H,2H2,1H3,(H,31,34)(H2,25,26,27,28,29)/q-1/t15-/m0/s1
• InChIKey: XVASVNYSMJNVQS-HNNXBMFYSA-N
• XLogP: -0.03
• TPSA: 150.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.37
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide?

The IUPAC name of N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide (CID 142506075) is N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide.

What is the SMILES notation for N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide?

The canonical SMILES for N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc([I-]C(=O)NO)c2c(=O)n1-c1ccccc1.

What is the InChIKey of N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide?

The InChIKey is XVASVNYSMJNVQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20IN8O3/c1-2-15(29-20-18-19(26-11-25-18)27-12-28-20)21-30-16-10-6-9-14(24-23(34)31-35)17(16)22(33)32(21)13-7-4-3-5-8-13/h3-12,15,35H,2H2,1H3,(H,31,34)(H2,25,26,27,28,29)/q-1/t15-/m0/s1.

What are the key properties of N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide?

N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide has a molecular weight of 583.37 g/mol, XLogP of -0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-1-[4-oxo-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-5-yl]iodanuidylformamide is sourced from PubChem (CID 142506075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).