1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone

C23H25F3N6O2 — CID 68605512

IUPAC1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2C(F)(F)F)n3C2CCOC2)CC1
InChIInChI=1S/C23H25F3N6O2/c1-14-27-21(31-10-8-30(9-11-31)15(2)33)19-22(28-14)32(16-7-12-34-13-16)20(29-19)17-5-3-4-6-18(17)23(24,25)26/h3-6,16H,7-13H2,1-2H3
InChIKeyLKSYHPIYFQSKAR-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.45
Rot. Bonds3

About 1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone

1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone (PubChem CID 68605512) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone
PubChem CID68605512
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2C(F)(F)F)n3C2CCOC2)CC1
InChIInChI=1S/C23H25F3N6O2/c1-14-27-21(31-10-8-30(9-11-31)15(2)33)19-22(28-14)32(16-7-12-34-13-16)20(29-19)17-5-3-4-6-18(17)23(24,25)26/h3-6,16H,7-13H2,1-2H3
InChIKeyLKSYHPIYFQSKAR-UHFFFAOYSA-N
XLogP3.45
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[8-(2-cyclopropylphenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]piperazin-1-yl]ethanone
CID 59374554
1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride
CID 68603490
2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine
CID 68604955
8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine
CID 59374609
8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
CID 68603392
8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride
CID 162317431
2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride
CID 68604984
2-[8-(2-chlorophenyl)-2-methyl-9-(oxolan-3-yl)purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride
CID 68604878
8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine
CID 59374574
1-[4-[8-(2-chlorophenyl)-9-(2-hydroxy-2-methylpropyl)-2-methylpurin-6-yl]piperazin-1-yl]ethanone;hydrochloride
CID 67433959
1-[4-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 126758636
6-chloro-8-(4-chloro-3-pyridinyl)-2-methyl-9-[(3R)-oxolan-3-yl]purine
CID 59374647

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone (CID 68605512) is 1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2C(F)(F)F)n3C2CCOC2)CC1.
What is the InChIKey of 1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone?
The InChIKey is LKSYHPIYFQSKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-14-27-21(31-10-8-30(9-11-31)15(2)33)19-22(28-14)32(16-7-12-34-13-16)20(29-19)17-5-3-4-6-18(17)23(24,25)26/h3-6,16H,7-13H2,1-2H3.
What are the key properties of 1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone?
1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone has a molecular weight of 474.49 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 68605512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).