1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride

C24H28ClF3N6O3 — CID 68603490

IUPAC1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2OC(F)(F)F)n3C2CCOCC2)CC1.Cl
InChIInChI=1S/C24H27F3N6O3.ClH/c1-15-28-22(32-11-9-31(10-12-32)16(2)34)20-23(29-15)33(17-7-13-35-14-8-17)21(30-20)18-5-3-4-6-19(18)36-24(25,26)27;/h3-6,17H,7-14H2,1-2H3;1H
InChIKeyDSIJZOBQSWJQQI-UHFFFAOYSA-N
MW540.97 g/mol
LogP4.14
Rot. Bonds4

About 1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride

1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 68603490) has the molecular formula C24H28ClF3N6O3 and a molecular weight of 540.97 g/mol. Its IUPAC name is 1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID68603490
Molecular FormulaC24H28ClF3N6O3
Molecular Weight540.97 g/mol
Exact Mass540.19
IUPAC Name1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2OC(F)(F)F)n3C2CCOCC2)CC1.Cl
InChIInChI=1S/C24H27F3N6O3.ClH/c1-15-28-22(32-11-9-31(10-12-32)16(2)34)20-23(29-15)33(17-7-13-35-14-8-17)21(30-20)18-5-3-4-6-19(18)36-24(25,26)27;/h3-6,17H,7-14H2,1-2H3;1H
InChIKeyDSIJZOBQSWJQQI-UHFFFAOYSA-N
XLogP4.14
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.97
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride (CID 68603490) is 1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride is CC(=O)N1CCN(c2nc(C)nc3c2nc(-c2ccccc2OC(F)(F)F)n3C2CCOCC2)CC1.Cl.
What is the InChIKey of 1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is DSIJZOBQSWJQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3.ClH/c1-15-28-22(32-11-9-31(10-12-32)16(2)34)20-23(29-15)33(17-7-13-35-14-8-17)21(30-20)18-5-3-4-6-19(18)36-24(25,26)27;/h3-6,17H,7-14H2,1-2H3;1H.
What are the key properties of 1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride?
1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 540.97 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-9-(oxan-4-yl)-8-[2-(trifluoromethoxy)phenyl]purin-6-yl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 68603490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).