8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine

C21H23F3N4O — CID 18001457

IUPAC8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine
SMILESC=CC(CCC)n1c(CC)nc2c(-c3ccc(OC)cc3C(F)(F)F)ncnc21
InChIInChI=1S/C21H23F3N4O/c1-5-8-13(6-2)28-17(7-3)27-19-18(25-12-26-20(19)28)15-10-9-14(29-4)11-16(15)21(22,23)24/h6,9-13H,2,5,7-8H2,1,3-4H3
InChIKeySJAJFYIMZPGNJK-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.61
Rot. Bonds7

About 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine

8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine (PubChem CID 18001457) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine.

Molecular Properties

Compound Name8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine
PubChem CID18001457
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine
SMILESC=CC(CCC)n1c(CC)nc2c(-c3ccc(OC)cc3C(F)(F)F)ncnc21
InChIInChI=1S/C21H23F3N4O/c1-5-8-13(6-2)28-17(7-3)27-19-18(25-12-26-20(19)28)15-10-9-14(29-4)11-16(15)21(22,23)24/h6,9-13H,2,5,7-8H2,1,3-4H3
InChIKeySJAJFYIMZPGNJK-UHFFFAOYSA-N
XLogP5.61
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-4-[4-methoxy-2-(trifluoromethyl)phenyl]-1-pentan-3-ylimidazo[4,5-c]pyridine
CID 18001537
6-[4-chloro-2-(trifluoromethyl)phenyl]-9-(1-cyclopropylethyl)-8-ethylpurine
CID 18001415
6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine
CID 10275036
6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine
CID 54269482
6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine
CID 18001606
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
CID 10112764
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine
CID 10273426
1-heptan-4-yl-4-methoxy-2-(trifluoromethyl)benzene
CID 134265966
3-ethyl-6-methoxy-5-[4-methoxy-2-(trifluoromethyl)phenyl]-N-pentan-3-ylpyrazin-2-amine
CID 22249113
5-(bromomethyl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyridine
CID 86634142
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269180
7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 10046247

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine?
The IUPAC name of 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine (CID 18001457) is 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine.
What is the SMILES notation for 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine?
The canonical SMILES for 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine is C=CC(CCC)n1c(CC)nc2c(-c3ccc(OC)cc3C(F)(F)F)ncnc21.
What is the InChIKey of 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine?
The InChIKey is SJAJFYIMZPGNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-5-8-13(6-2)28-17(7-3)27-19-18(25-12-26-20(19)28)15-10-9-14(29-4)11-16(15)21(22,23)24/h6,9-13H,2,5,7-8H2,1,3-4H3.
What are the key properties of 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine?
8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine has a molecular weight of 404.44 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-9-hex-1-en-3-yl-6-[4-methoxy-2-(trifluoromethyl)phenyl]purine is sourced from PubChem (CID 18001457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).