8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride

C21H23Cl2F3N6O — CID 162317431

IUPAC8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride
SMILESCN1CCN(c2nc(C(F)(F)F)nc3c2nc(-c2ccccc2Cl)n3[C@@H]2CCOC2)CC1.Cl
InChIInChI=1S/C21H22ClF3N6O.ClH/c1-29-7-9-30(10-8-29)18-16-19(28-20(27-18)21(23,24)25)31(13-6-11-32-12-13)17(26-16)14-4-2-3-5-15(14)22;/h2-5,13H,6-12H2,1H3;1H/t13-;/m1./s1
InChIKeyGNGCVKMZRVENRI-BTQNPOSSSA-N
MW503.36 g/mol
LogP4.30
Rot. Bonds3

About 8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride

8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride (PubChem CID 162317431) has the molecular formula C21H23Cl2F3N6O and a molecular weight of 503.36 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride.

Molecular Properties

Compound Name8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride
PubChem CID162317431
Molecular FormulaC21H23Cl2F3N6O
Molecular Weight503.36 g/mol
Exact Mass502.13
IUPAC Name8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride
SMILESCN1CCN(c2nc(C(F)(F)F)nc3c2nc(-c2ccccc2Cl)n3[C@@H]2CCOC2)CC1.Cl
InChIInChI=1S/C21H22ClF3N6O.ClH/c1-29-7-9-30(10-8-29)18-16-19(28-20(27-18)21(23,24)25)31(13-6-11-32-12-13)17(26-16)14-4-2-3-5-15(14)22;/h2-5,13H,6-12H2,1H3;1H/t13-;/m1./s1
InChIKeyGNGCVKMZRVENRI-BTQNPOSSSA-N
XLogP4.30
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride with MolForge

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Related Compounds

8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-9-[(3R)-oxolan-3-yl]purine
CID 59374609
2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxolan-3-yl)-8-[2-(trifluoromethoxy)phenyl]purine
CID 68604955
8-(2-fluorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
CID 68603392
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
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
8-(2-cyclopropylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine;hydrochloride
CID 68604144
1-[4-[2-methyl-9-(oxolan-3-yl)-8-[2-(trifluoromethyl)phenyl]purin-6-yl]piperazin-1-yl]ethanone
CID 68605512
8-(4-methoxy-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]purine
CID 59374574
8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-[[(2S)-oxolan-2-yl]methyl]purine
CID 59374652
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-chloro-8-(2-chlorophenyl)-9-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-(4-methylpiperazin-1-yl)purine
CID 170732994

Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride?
The IUPAC name of 8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride (CID 162317431) is 8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride.
What is the SMILES notation for 8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride?
The canonical SMILES for 8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride is CN1CCN(c2nc(C(F)(F)F)nc3c2nc(-c2ccccc2Cl)n3[C@@H]2CCOC2)CC1.Cl.
What is the InChIKey of 8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride?
The InChIKey is GNGCVKMZRVENRI-BTQNPOSSSA-N. The full InChI is InChI=1S/C21H22ClF3N6O.ClH/c1-29-7-9-30(10-8-29)18-16-19(28-20(27-18)21(23,24)25)31(13-6-11-32-12-13)17(26-16)14-4-2-3-5-15(14)22;/h2-5,13H,6-12H2,1H3;1H/t13-;/m1./s1.
What are the key properties of 8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride?
8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride has a molecular weight of 503.36 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-6-(4-methylpiperazin-1-yl)-9-[(3R)-oxolan-3-yl]-2-(trifluoromethyl)purine;hydrochloride is sourced from PubChem (CID 162317431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).