6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine

C14H13ClN4O — CID 87652167

IUPAC6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine
SMILESCOc1ccc(-n2c(C)nc3c(Cl)nc(C)nc32)cc1
InChIInChI=1S/C14H13ClN4O/c1-8-16-13(15)12-14(17-8)19(9(2)18-12)10-4-6-11(20-3)7-5-10/h4-7H,1-3H3
InChIKeyXQFZTIIIQLFPQI-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.09
Rot. Bonds2

About 6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine

6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine (PubChem CID 87652167) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine.

Molecular Properties

Compound Name6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine
PubChem CID87652167
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine
SMILESCOc1ccc(-n2c(C)nc3c(Cl)nc(C)nc32)cc1
InChIInChI=1S/C14H13ClN4O/c1-8-16-13(15)12-14(17-8)19(9(2)18-12)10-4-6-11(20-3)7-5-10/h4-7H,1-3H3
InChIKeyXQFZTIIIQLFPQI-UHFFFAOYSA-N
XLogP3.09
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine?
The IUPAC name of 6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine (CID 87652167) is 6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine.
What is the SMILES notation for 6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine?
The canonical SMILES for 6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine is COc1ccc(-n2c(C)nc3c(Cl)nc(C)nc32)cc1.
What is the InChIKey of 6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine?
The InChIKey is XQFZTIIIQLFPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-8-16-13(15)12-14(17-8)19(9(2)18-12)10-4-6-11(20-3)7-5-10/h4-7H,1-3H3.
What are the key properties of 6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine?
6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine has a molecular weight of 288.74 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(4-methoxyphenyl)-2,8-dimethylpurine is sourced from PubChem (CID 87652167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).