6-(3-ethynylphenoxy)-7H-purine

C13H8N4O — CID 166817526

IUPAC6-(3-ethynylphenoxy)-7H-purine
SMILESC#Cc1cccc(Oc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H8N4O/c1-2-9-4-3-5-10(6-9)18-13-11-12(15-7-14-11)16-8-17-13/h1,3-8H,(H,14,15,16,17)
InChIKeyBCZMRRHKUZHIIO-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.13
Rot. Bonds2

About 6-(3-ethynylphenoxy)-7H-purine

6-(3-ethynylphenoxy)-7H-purine (PubChem CID 166817526) has the molecular formula C13H8N4O and a molecular weight of 236.23 g/mol. Its IUPAC name is 6-(3-ethynylphenoxy)-7H-purine.

Molecular Properties

Compound Name6-(3-ethynylphenoxy)-7H-purine
PubChem CID166817526
Molecular FormulaC13H8N4O
Molecular Weight236.23 g/mol
Exact Mass236.07
IUPAC Name6-(3-ethynylphenoxy)-7H-purine
SMILESC#Cc1cccc(Oc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H8N4O/c1-2-9-4-3-5-10(6-9)18-13-11-12(15-7-14-11)16-8-17-13/h1,3-8H,(H,14,15,16,17)
InChIKeyBCZMRRHKUZHIIO-UHFFFAOYSA-N
XLogP2.13
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(7H-purin-6-yloxy)-1H-indol-2-ol
CID 57040610
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
2-chloro-6-(3-chlorophenoxy)-7H-purine
CID 104786941
4-(7H-purin-6-yloxy)naphthalen-1-amine
CID 63690306
2-(7H-purin-6-yloxy)acetic acid
CID 114335218
3-(7H-purin-6-yloxy)pyridine-2-carboxylic acid
CID 61396179
2,5-difluoro-4-(7H-purin-6-yloxy)aniline
CID 63598478
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(7H-purin-6-yloxy)phenyl]propanamide
CID 11539894
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
4-methyl-2-(7H-purin-6-yloxy)benzoic acid
CID 61395763
ethane;4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid;4-(4-ethynylphenoxy)-1H-triazole-5-carboxylic acid
CID 156642210
1-ethoxy-3-ethynylbenzene
CID 53434126

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethynylphenoxy)-7H-purine?
The IUPAC name of 6-(3-ethynylphenoxy)-7H-purine (CID 166817526) is 6-(3-ethynylphenoxy)-7H-purine.
What is the SMILES notation for 6-(3-ethynylphenoxy)-7H-purine?
The canonical SMILES for 6-(3-ethynylphenoxy)-7H-purine is C#Cc1cccc(Oc2ncnc3nc[nH]c23)c1.
What is the InChIKey of 6-(3-ethynylphenoxy)-7H-purine?
The InChIKey is BCZMRRHKUZHIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O/c1-2-9-4-3-5-10(6-9)18-13-11-12(15-7-14-11)16-8-17-13/h1,3-8H,(H,14,15,16,17).
What are the key properties of 6-(3-ethynylphenoxy)-7H-purine?
6-(3-ethynylphenoxy)-7H-purine has a molecular weight of 236.23 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethynylphenoxy)-7H-purine is sourced from PubChem (CID 166817526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).