N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine

C23H21N6OP — CID 44561736

IUPACN-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine
SMILESCP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ccc23)cc1
InChIInChI=1S/C23H21N6OP/c1-31(2,30)18-8-6-17(7-9-18)28-22-21-23(26-14-25-22)29(15-27-21)13-11-16-4-3-5-20-19(16)10-12-24-20/h3-15,24H,1-2H3,(H,25,26,28)/b13-11+
InChIKeyRONIOIPFUMELRH-ACCUITESSA-N
MW428.44 g/mol
LogP4.93
Rot. Bonds5

About N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine

N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine (PubChem CID 44561736) has the molecular formula C23H21N6OP and a molecular weight of 428.44 g/mol. Its IUPAC name is N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine.

Molecular Properties

Compound NameN-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine
PubChem CID44561736
Molecular FormulaC23H21N6OP
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC NameN-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine
SMILESCP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ccc23)cc1
InChIInChI=1S/C23H21N6OP/c1-31(2,30)18-8-6-17(7-9-18)28-22-21-23(26-14-25-22)29(15-27-21)13-11-16-4-3-5-20-19(16)10-12-24-20/h3-15,24H,1-2H3,(H,25,26,28)/b13-11+
InChIKeyRONIOIPFUMELRH-ACCUITESSA-N
XLogP4.93
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
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 N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine?
The IUPAC name of N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine (CID 44561736) is N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine.
What is the SMILES notation for N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine?
The canonical SMILES for N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine is CP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ccc23)cc1.
What is the InChIKey of N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine?
The InChIKey is RONIOIPFUMELRH-ACCUITESSA-N. The full InChI is InChI=1S/C23H21N6OP/c1-31(2,30)18-8-6-17(7-9-18)28-22-21-23(26-14-25-22)29(15-27-21)13-11-16-4-3-5-20-19(16)10-12-24-20/h3-15,24H,1-2H3,(H,25,26,28)/b13-11+.
What are the key properties of N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine?
N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine has a molecular weight of 428.44 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indol-4-yl)ethenyl]purin-6-amine is sourced from PubChem (CID 44561736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).