2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride

C23H28ClF3N6O — CID 68604381

IUPAC2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3cccc(C(F)(F)F)c3)n(C3CCOCC3)c2n1.Cl
InChIInChI=1S/C23H27F3N6O.ClH/c1-15-27-21(31-10-8-30(2)9-11-31)19-22(28-15)32(18-6-12-33-13-7-18)20(29-19)16-4-3-5-17(14-16)23(24,25)26;/h3-5,14,18H,6-13H2,1-2H3;1H
InChIKeyKZFFLBJACHMOJG-UHFFFAOYSA-N
MW496.97 g/mol
LogP4.35
Rot. Bonds3

About 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride

2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride (PubChem CID 68604381) has the molecular formula C23H28ClF3N6O and a molecular weight of 496.97 g/mol. Its IUPAC name is 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride.

Molecular Properties

Compound Name2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride
PubChem CID68604381
Molecular FormulaC23H28ClF3N6O
Molecular Weight496.97 g/mol
Exact Mass496.20
IUPAC Name2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride
SMILESCc1nc(N2CCN(C)CC2)c2nc(-c3cccc(C(F)(F)F)c3)n(C3CCOCC3)c2n1.Cl
InChIInChI=1S/C23H27F3N6O.ClH/c1-15-27-21(31-10-8-30(2)9-11-31)19-22(28-15)32(18-6-12-33-13-7-18)20(29-19)16-4-3-5-17(14-16)23(24,25)26;/h3-5,14,18H,6-13H2,1-2H3;1H
InChIKeyKZFFLBJACHMOJG-UHFFFAOYSA-N
XLogP4.35
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride?
The IUPAC name of 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride (CID 68604381) is 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride.
What is the SMILES notation for 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride?
The canonical SMILES for 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride is Cc1nc(N2CCN(C)CC2)c2nc(-c3cccc(C(F)(F)F)c3)n(C3CCOCC3)c2n1.Cl.
What is the InChIKey of 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride?
The InChIKey is KZFFLBJACHMOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O.ClH/c1-15-27-21(31-10-8-30(2)9-11-31)19-22(28-15)32(18-6-12-33-13-7-18)20(29-19)16-4-3-5-17(14-16)23(24,25)26;/h3-5,14,18H,6-13H2,1-2H3;1H.
What are the key properties of 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride?
2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride has a molecular weight of 496.97 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-8-[3-(trifluoromethyl)phenyl]purine;hydrochloride is sourced from PubChem (CID 68604381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).