6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine

C15H13ClN4O2 — CID 155776545

IUPAC6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine
SMILESCOc1ccc(/C=C/c2nc3ncnc(Cl)c3[nH]2)cc1OC
InChIInChI=1S/C15H13ClN4O2/c1-21-10-5-3-9(7-11(10)22-2)4-6-12-19-13-14(16)17-8-18-15(13)20-12/h3-8H,1-2H3,(H,17,18,19,20)/b6-4+
InChIKeyVJGYJPBVLPLQMY-GQCTYLIASA-N
MW316.75 g/mol
LogP3.19
Rot. Bonds4

About 6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine

6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine (PubChem CID 155776545) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine.

Molecular Properties

Compound Name6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine
PubChem CID155776545
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine
SMILESCOc1ccc(/C=C/c2nc3ncnc(Cl)c3[nH]2)cc1OC
InChIInChI=1S/C15H13ClN4O2/c1-21-10-5-3-9(7-11(10)22-2)4-6-12-19-13-14(16)17-8-18-15(13)20-12/h3-8H,1-2H3,(H,17,18,19,20)/b6-4+
InChIKeyVJGYJPBVLPLQMY-GQCTYLIASA-N
XLogP3.19
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-8-[2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine
CID 175095798
8-[2-(3,4-dimethoxyphenyl)ethenyl]-N-(4-ethoxyphenyl)-7H-purin-6-amine
CID 175103865
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5,6-dimethyl-1H-benzimidazole-4,7-dione
CID 18431184
6-chloro-8-(3-methoxyphenyl)-7H-purine
CID 24903924
2,3-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinoxaline
CID 5475836
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methylthiophene
CID 18738932
2-[2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135413589
2-[(E)-2-(3-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole
CID 134468873
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
CID 21293673
[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-trimethylstannane
CID 10806085
(E,1S)-1-amino-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol
CID 124638889
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine?
The IUPAC name of 6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine (CID 155776545) is 6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine.
What is the SMILES notation for 6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine?
The canonical SMILES for 6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine is COc1ccc(/C=C/c2nc3ncnc(Cl)c3[nH]2)cc1OC.
What is the InChIKey of 6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine?
The InChIKey is VJGYJPBVLPLQMY-GQCTYLIASA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-21-10-5-3-9(7-11(10)22-2)4-6-12-19-13-14(16)17-8-18-15(13)20-12/h3-8H,1-2H3,(H,17,18,19,20)/b6-4+.
What are the key properties of 6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine?
6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine has a molecular weight of 316.75 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7H-purine is sourced from PubChem (CID 155776545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).