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

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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).