6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine

C21H27ClN4 — CID 54269482

IUPAC6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine
SMILESCCCC(CCC)n1c(CC)nc2c(-c3ccc(Cl)cc3C)ncnc21
InChIInChI=1S/C21H27ClN4/c1-5-8-16(9-6-2)26-18(7-3)25-20-19(23-13-24-21(20)26)17-11-10-15(22)12-14(17)4/h10-13,16H,5-9H2,1-4H3
InChIKeyRJDJIMMEYYUUQL-UHFFFAOYSA-N
MW370.93 g/mol
LogP6.16
Rot. Bonds7

About 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine

6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine (PubChem CID 54269482) has the molecular formula C21H27ClN4 and a molecular weight of 370.93 g/mol. Its IUPAC name is 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine.

Molecular Properties

Compound Name6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine
PubChem CID54269482
Molecular FormulaC21H27ClN4
Molecular Weight370.93 g/mol
Exact Mass370.19
IUPAC Name6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine
SMILESCCCC(CCC)n1c(CC)nc2c(-c3ccc(Cl)cc3C)ncnc21
InChIInChI=1S/C21H27ClN4/c1-5-8-16(9-6-2)26-18(7-3)25-20-19(23-13-24-21(20)26)17-11-10-15(22)12-14(17)4/h10-13,16H,5-9H2,1-4H3
InChIKeyRJDJIMMEYYUUQL-UHFFFAOYSA-N
XLogP6.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.93
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piperidin-1-yl)-9H-purine
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6-(4-chlorophenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538792
Aloisine B
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1-(6-{[(3,4-dichlorophenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine?
The IUPAC name of 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine (CID 54269482) is 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine.
What is the SMILES notation for 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine?
The canonical SMILES for 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine is CCCC(CCC)n1c(CC)nc2c(-c3ccc(Cl)cc3C)ncnc21.
What is the InChIKey of 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine?
The InChIKey is RJDJIMMEYYUUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4/c1-5-8-16(9-6-2)26-18(7-3)25-20-19(23-13-24-21(20)26)17-11-10-15(22)12-14(17)4/h10-13,16H,5-9H2,1-4H3.
What are the key properties of 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine?
6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine has a molecular weight of 370.93 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine is sourced from PubChem (CID 54269482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).