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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Related Compounds

2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
BN-81,644
CID 9802572
Urmc-099
CID 54764565
N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
CID 44517648
N-(2,6-Dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
CID 44422489
N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
CID 664284
3-Imidazol-1-ylmethyl-1H-indole
CID 792486
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
1H-Purin-6-amine, N-(2-(1H-indol-3-yl)ethyl)-
CID 165348
UK 34787
CID 194468

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).