6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine

C19H18Cl2N4 — CID 18001606

IUPAC6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine
SMILESC#CC(CCC)n1c(CC)nc2c(-c3ccc(Cl)cc3Cl)ncnc21
InChIInChI=1S/C19H18Cl2N4/c1-4-7-13(5-2)25-16(6-3)24-18-17(22-11-23-19(18)25)14-9-8-12(20)10-15(14)21/h2,8-11,13H,4,6-7H2,1,3H3
InChIKeyHNHMMHKDLKAOJD-UHFFFAOYSA-N
MW373.29 g/mol
LogP5.34
Rot. Bonds5

About 6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine

6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine (PubChem CID 18001606) has the molecular formula C19H18Cl2N4 and a molecular weight of 373.29 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine
PubChem CID18001606
Molecular FormulaC19H18Cl2N4
Molecular Weight373.29 g/mol
Exact Mass372.09
IUPAC Name6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine
SMILESC#CC(CCC)n1c(CC)nc2c(-c3ccc(Cl)cc3Cl)ncnc21
InChIInChI=1S/C19H18Cl2N4/c1-4-7-13(5-2)25-16(6-3)24-18-17(22-11-23-19(18)25)14-9-8-12(20)10-15(14)21/h2,8-11,13H,4,6-7H2,1,3H3
InChIKeyHNHMMHKDLKAOJD-UHFFFAOYSA-N
XLogP5.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.29
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine
CID 54269482
3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile
CID 18001492
9-(4-cyclopropylbut-2-ynyl)-6-(2,4-dichlorophenyl)-8-ethylpurine
CID 70286594
6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine
CID 10275036
9-(3-cyclopropylprop-2-enyl)-6-(2,4-dichlorophenyl)-8-ethylpurine
CID 70286570
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine
CID 10273426
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
CID 10112764
6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine
CID 18001415
6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine
CID 18001362
8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine
CID 18001457
6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine
CID 18001424
6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine
CID 18001462

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine?
The IUPAC name of 6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine (CID 18001606) is 6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine?
The canonical SMILES for 6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine is C#CC(CCC)n1c(CC)nc2c(-c3ccc(Cl)cc3Cl)ncnc21.
What is the InChIKey of 6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine?
The InChIKey is HNHMMHKDLKAOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4/c1-4-7-13(5-2)25-16(6-3)24-18-17(22-11-23-19(18)25)14-9-8-12(20)10-15(14)21/h2,8-11,13H,4,6-7H2,1,3H3.
What are the key properties of 6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine?
6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine has a molecular weight of 373.29 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine is sourced from PubChem (CID 18001606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).