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

C25H23IN7O2P — CID 146633862

IUPACethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4PI)nc3ccccc23)cc1
InChIInChI=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
InChIKeyGZLXFKHUTOKXQJ-SFHVURJKSA-N
MW611.38 g/mol
LogP5.97
Rot. Bonds8

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 Nameethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate
PubChem CID146633862
Molecular FormulaC25H23IN7O2P
Molecular Weight611.38 g/mol
Exact Mass611.07
IUPAC Nameethyl 4-[2-[(1S)-1-[(9-iodophosphanylpurin-6-yl)amino]propyl]quinazolin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc([C@H](CC)Nc3ncnc4c3ncn4PI)nc3ccccc23)cc1
InChIInChI=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
InChIKeyGZLXFKHUTOKXQJ-SFHVURJKSA-N
XLogP5.97
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.38
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).