9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate

C31H29IN8O3 — CID 142506272

IUPAC9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate
SMILESCCCc1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.Nc1ncnc2c1ncn2I
InChIInChI=1S/C26H25N3O3.C5H4IN5/c1-3-8-23-28-22-12-7-11-21(24(22)25(30)29(23)20-9-5-4-6-10-20)27-17-18-13-15-19(16-14-18)26(31)32-2;6-11-2-10-3-4(7)8-1-9-5(3)11/h4-7,9-16,27H,3,8,17H2,1-2H3;1-2H,(H2,7,8,9)
InChIKeyZMQPRLPUQYRDON-UHFFFAOYSA-N
MW688.53 g/mol
LogP5.34
Rot. Bonds7

About 9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate

9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate (PubChem CID 142506272) has the molecular formula C31H29IN8O3 and a molecular weight of 688.53 g/mol. Its IUPAC name is 9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate.

Molecular Properties

Compound Name9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate
PubChem CID142506272
Molecular FormulaC31H29IN8O3
Molecular Weight688.53 g/mol
Exact Mass688.14
IUPAC Name9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate
SMILESCCCc1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.Nc1ncnc2c1ncn2I
InChIInChI=1S/C26H25N3O3.C5H4IN5/c1-3-8-23-28-22-12-7-11-21(24(22)25(30)29(23)20-9-5-4-6-10-20)27-17-18-13-15-19(16-14-18)26(31)32-2;6-11-2-10-3-4(7)8-1-9-5(3)11/h4-7,9-16,27H,3,8,17H2,1-2H3;1-2H,(H2,7,8,9)
InChIKeyZMQPRLPUQYRDON-UHFFFAOYSA-N
XLogP5.34
TPSA142.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate?
The IUPAC name of 9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate (CID 142506272) is 9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate.
What is the SMILES notation for 9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate?
The canonical SMILES for 9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate is CCCc1nc2cccc(NCc3ccc(C(=O)OC)cc3)c2c(=O)n1-c1ccccc1.Nc1ncnc2c1ncn2I.
What is the InChIKey of 9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate?
The InChIKey is ZMQPRLPUQYRDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3.C5H4IN5/c1-3-8-23-28-22-12-7-11-21(24(22)25(30)29(23)20-9-5-4-6-10-20)27-17-18-13-15-19(16-14-18)26(31)32-2;6-11-2-10-3-4(7)8-1-9-5(3)11/h4-7,9-16,27H,3,8,17H2,1-2H3;1-2H,(H2,7,8,9).
What are the key properties of 9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate?
9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate has a molecular weight of 688.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodopurin-6-amine;methyl 4-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]benzoate is sourced from PubChem (CID 142506272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).