ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate

C25H23IN7O2P — CID 146633862

About ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate

ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate (PubChem CID 146633862) has the molecular formula C25H23IN7O2P and a molecular weight of 611.38 g/mol. Its IUPAC name is ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate
• PubChem CID: 146633862
• Molecular Formula: C25H23IN7O2P
• Molecular Weight: 611.38 g/mol
• Exact Mass: 611.07
• IUPAC Name: ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4PI)nc3ccccc23)cc1
• InChI: InChI=1S/C25H23IN7O2P/c1-3-18(30-23-21-24(28-13-27-23)33(36-26)14-29-21)22-31-19-8-6-5-7-17(19)20(32-22)15-9-11-16(12-10-15)25(34)35-4-2/h5-14,18,36H,3-4H2,1-2H3,(H,27,28,30)/t18-/m0/s1
• InChIKey: GZLXFKHUTOKXQJ-SFHVURJKSA-N
• XLogP: 5.97
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.38
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate?

The IUPAC name of ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate (CID 146633862) is ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate.

What is the SMILES notation for ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate?

The canonical SMILES for ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate is CCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4PI)nc3ccccc23)cc1.

What is the InChIKey of ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate?

The InChIKey is GZLXFKHUTOKXQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23IN7O2P/c1-3-18(30-23-21-24(28-13-27-23)33(36-26)14-29-21)22-31-19-8-6-5-7-17(19)20(32-22)15-9-11-16(12-10-15)25(34)35-4-2/h5-14,18,36H,3-4H2,1-2H3,(H,27,28,30)/t18-/m0/s1.

What are the key properties of ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate?

ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate has a molecular weight of 611.38 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate is sourced from PubChem (CID 146633862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).