9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine

C22H23F3N4O — CID 18001498

IUPAC9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine
SMILESCCc1nc2c(-c3ccc(C(F)(F)F)cc3OC)ncnc2n1C(C1CC1)C1CC1
InChIInChI=1S/C22H23F3N4O/c1-3-17-28-19-18(15-9-8-14(22(23,24)25)10-16(15)30-2)26-11-27-21(19)29(17)20(12-4-5-12)13-6-7-13/h8-13,20H,3-7H2,1-2H3
InChIKeyMZWJXQJROOQNGQ-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.44
Rot. Bonds6

About 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine

9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine (PubChem CID 18001498) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine.

Molecular Properties

Compound Name9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine
PubChem CID18001498
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine
SMILESCCc1nc2c(-c3ccc(C(F)(F)F)cc3OC)ncnc2n1C(C1CC1)C1CC1
InChIInChI=1S/C22H23F3N4O/c1-3-17-28-19-18(15-9-8-14(22(23,24)25)10-16(15)30-2)26-11-27-21(19)29(17)20(12-4-5-12)13-6-7-13/h8-13,20H,3-7H2,1-2H3
InChIKeyMZWJXQJROOQNGQ-UHFFFAOYSA-N
XLogP5.44
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-chloro-4-methoxy-5-methylphenyl)-9-(dicyclopropylmethyl)-8-ethylpurine
CID 18001462
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(dicyclopropylmethyl)-8-ethylpurine
CID 10112764
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
6-[2-chloro-4-(difluoromethoxy)phenyl]-9-(1-cyclopropylbut-2-ynyl)-8-ethylpurine
CID 10273426
7-bromo-4-[2-methoxy-4-(trifluoromethyl)phenyl]quinazoline
CID 86687452
6-[2-chloro-4-(trifluoromethoxy)phenyl]-8-ethyl-9-heptan-3-ylpurine
CID 10275036
7-[2-chloro-4-(trifluoromethyl)phenyl]-2-ethyl-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 10046247
9-(1-cyclopropylbutyl)-8-ethyl-6-(2,4,6-trimethylphenyl)purine
CID 18001417
6-(4-chloro-2-methylphenyl)-8-ethyl-9-heptan-4-ylpurine
CID 54269482
2-ethyl-4-[4-methoxy-2-(trifluoromethyl)phenyl]-1-pentan-3-ylimidazo[4,5-c]pyridine
CID 18001537
6-(2,4-dichlorophenyl)-8-ethyl-9-hex-1-yn-3-ylpurine
CID 18001606

Frequently Asked Questions

What is the IUPAC name of 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine?
The IUPAC name of 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine (CID 18001498) is 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine.
What is the SMILES notation for 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine?
The canonical SMILES for 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine is CCc1nc2c(-c3ccc(C(F)(F)F)cc3OC)ncnc2n1C(C1CC1)C1CC1.
What is the InChIKey of 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine?
The InChIKey is MZWJXQJROOQNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-3-17-28-19-18(15-9-8-14(22(23,24)25)10-16(15)30-2)26-11-27-21(19)29(17)20(12-4-5-12)13-6-7-13/h8-13,20H,3-7H2,1-2H3.
What are the key properties of 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine?
9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine has a molecular weight of 416.45 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dicyclopropylmethyl)-8-ethyl-6-[2-methoxy-4-(trifluoromethyl)phenyl]purine is sourced from PubChem (CID 18001498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).