6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine

C21H24ClF3N4O — CID 10275036

IUPAC6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine
SMILESCCCCC(CC)n1c(CC)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)ncnc21
InChIInChI=1S/C21H24ClF3N4O/c1-4-7-8-13(5-2)29-17(6-3)28-19-18(26-12-27-20(19)29)15-10-9-14(11-16(15)22)30-21(23,24)25/h9-13H,4-8H2,1-3H3
InChIKeyNIWHELUVNLEJHL-UHFFFAOYSA-N
MW440.90 g/mol
LogP6.75
Rot. Bonds8

About 6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine

6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine (PubChem CID 10275036) has the molecular formula C21H24ClF3N4O and a molecular weight of 440.90 g/mol. Its IUPAC name is 6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine.

Molecular Properties

Compound Name6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine
PubChem CID10275036
Molecular FormulaC21H24ClF3N4O
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC Name6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine
SMILESCCCCC(CC)n1c(CC)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)ncnc21
InChIInChI=1S/C21H24ClF3N4O/c1-4-7-8-13(5-2)29-17(6-3)28-19-18(26-12-27-20(19)29)15-10-9-14(11-16(15)22)30-21(23,24)25/h9-13H,4-8H2,1-3H3
InChIKeyNIWHELUVNLEJHL-UHFFFAOYSA-N
XLogP6.75
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine 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

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
6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine
CID 18001606
6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine
CID 54269482
6-[2-chloro-4-(trifluoromethyl)phenyl]-9-[cyclopropyl(thiophen-2-yl)methyl]-8-ethylpurine
CID 18001424
3-chloro-4-[9-(dicyclopropylmethyl)-8-ethylpurin-6-yl]benzonitrile
CID 18001492
8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(2R)-1-methoxybutan-2-yl]-2-methylpyrido[2,3-b]pyrazin-3-one
CID 11744040
4-[(2R)-butan-2-yl]-8-[2-chloro-4-(trifluoromethoxy)phenyl]-2-methylpyrido[2,3-b]pyrazin-3-one
CID 10001681
6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptylpurine
CID 18001362
7-[2-chloro-4-(trifluoromethoxy)phenyl]-3-(1-cyclopropylpropyl)-2-methoxyimidazo[4,5-b]pyridine
CID 10224286
9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine
CID 18001498
8-[2-chloro-4-(trifluoromethoxy)phenyl]-4-[(1S)-1-cyclopropylbutyl]-2-methylpyrido[2,3-b]pyrazin-3-one
CID 10343816

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine?
The IUPAC name of 6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine (CID 10275036) is 6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine.
What is the SMILES notation for 6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine?
The canonical SMILES for 6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine is CCCCC(CC)n1c(CC)nc2c(-c3ccc(OC(F)(F)F)cc3Cl)ncnc21.
What is the InChIKey of 6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine?
The InChIKey is NIWHELUVNLEJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O/c1-4-7-8-13(5-2)29-17(6-3)28-19-18(26-12-27-20(19)29)15-10-9-14(11-16(15)22)30-21(23,24)25/h9-13H,4-8H2,1-3H3.
What are the key properties of 6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine?
6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine has a molecular weight of 440.90 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine is sourced from PubChem (CID 10275036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).