9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine

C23H24N5OP — CID 25065806

IUPAC9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine
SMILESCc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIInChI=1S/C23H24N5OP/c1-16-6-5-7-17(2)20(16)12-13-28-15-26-21-22(24-14-25-23(21)28)27-18-8-10-19(11-9-18)30(3,4)29/h5-15H,1-4H3,(H,24,25,27)/b13-12+
InChIKeyRFSFIDGEFVXSQM-OUKQBFOZSA-N
MW417.45 g/mol
LogP5.06
Rot. Bonds5

About 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine

9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine (PubChem CID 25065806) has the molecular formula C23H24N5OP and a molecular weight of 417.45 g/mol. Its IUPAC name is 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine.

Molecular Properties

Compound Name9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine
PubChem CID25065806
Molecular FormulaC23H24N5OP
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine
SMILESCc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIInChI=1S/C23H24N5OP/c1-16-6-5-7-17(2)20(16)12-13-28-15-26-21-22(24-14-25-23(21)28)27-18-8-10-19(11-9-18)30(3,4)29/h5-15H,1-4H3,(H,24,25,27)/b13-12+
InChIKeyRFSFIDGEFVXSQM-OUKQBFOZSA-N
XLogP5.06
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine?
The IUPAC name of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine (CID 25065806) is 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine.
What is the SMILES notation for 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine?
The canonical SMILES for 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine is Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21.
What is the InChIKey of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine?
The InChIKey is RFSFIDGEFVXSQM-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H24N5OP/c1-16-6-5-7-17(2)20(16)12-13-28-15-26-21-22(24-14-25-23(21)28)27-18-8-10-19(11-9-18)30(3,4)29/h5-15H,1-4H3,(H,24,25,27)/b13-12+.
What are the key properties of 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine?
9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine has a molecular weight of 417.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-2-(2,6-dimethylphenyl)ethenyl]-N-(4-dimethylphosphorylphenyl)purin-6-amine is sourced from PubChem (CID 25065806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).