9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine

C26H17N7 — CID 16664398

IUPAC9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine
SMILESNc1ncnc2c1nc(C#Cc1ccc3ccc4cccnc4c3n1)n2Cc1ccccc1
InChIInChI=1S/C26H17N7/c27-25-24-26(30-16-29-25)33(15-17-5-2-1-3-6-17)21(32-24)13-12-20-11-10-19-9-8-18-7-4-14-28-22(18)23(19)31-20/h1-11,14,16H,15H2,(H2,27,29,30)
InChIKeyYSTLQYRFXRKJPG-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.95
Rot. Bonds2

About 9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine

9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine (PubChem CID 16664398) has the molecular formula C26H17N7 and a molecular weight of 427.47 g/mol. Its IUPAC name is 9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine.

Molecular Properties

Compound Name9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine
PubChem CID16664398
Molecular FormulaC26H17N7
Molecular Weight427.47 g/mol
Exact Mass427.15
IUPAC Name9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine
SMILESNc1ncnc2c1nc(C#Cc1ccc3ccc4cccnc4c3n1)n2Cc1ccccc1
InChIInChI=1S/C26H17N7/c27-25-24-26(30-16-29-25)33(15-17-5-2-1-3-6-17)21(32-24)13-12-20-11-10-19-9-8-18-7-4-14-28-22(18)23(19)31-20/h1-11,14,16H,15H2,(H2,27,29,30)
InChIKeyYSTLQYRFXRKJPG-UHFFFAOYSA-N
XLogP3.95
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-8-(2-methoxyphenyl)purin-6-amine
CID 102480817
9-benzyl-8-(4-methoxyphenyl)purin-6-amine
CID 102024707
2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate
CID 3633535
N'-(6-amino-9-benzylpurin-8-yl)acetohydrazide
CID 91927535
ethane;9-methyl-8-(2-phenylethynyl)purin-6-amine
CID 91235697
(2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid
CID 97035789
2-[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
CID 118423556
2,3-dibenzyl-1,10-phenanthroline
CID 159421290
2-[6-amino-9-(2-phenylethyl)purin-8-yl]ethanol
CID 42637848
3-benzylimidazo[4,5-b]pyridin-2-amine
CID 79289249
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine?
The IUPAC name of 9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine (CID 16664398) is 9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine.
What is the SMILES notation for 9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine?
The canonical SMILES for 9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine is Nc1ncnc2c1nc(C#Cc1ccc3ccc4cccnc4c3n1)n2Cc1ccccc1.
What is the InChIKey of 9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine?
The InChIKey is YSTLQYRFXRKJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N7/c27-25-24-26(30-16-29-25)33(15-17-5-2-1-3-6-17)21(32-24)13-12-20-11-10-19-9-8-18-7-4-14-28-22(18)23(19)31-20/h1-11,14,16H,15H2,(H2,27,29,30).
What are the key properties of 9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine?
9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine has a molecular weight of 427.47 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine is sourced from PubChem (CID 16664398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).