7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C27H29F3N6O6 — CID 22029444

IUPAC7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(CCOc1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N6O4.C2HF3O2/c1-28-22-21(23(32)30(25(28)33)16-17-35-18-8-4-3-5-9-18)31(19-10-6-7-11-20(19)34-2)24(27-22)29-14-12-26-13-15-29;3-2(4,5)1(6)7/h3-11,26H,12-17H2,1-2H3;(H,6,7)
InChIKeyFKJDLONSQZVPNY-UHFFFAOYSA-N
MW590.56 g/mol
LogP2.02
Rot. Bonds7

About 7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029444) has the molecular formula C27H29F3N6O6 and a molecular weight of 590.56 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029444
Molecular FormulaC27H29F3N6O6
Molecular Weight590.56 g/mol
Exact Mass590.21
IUPAC Name7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(CCOc1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N6O4.C2HF3O2/c1-28-22-21(23(32)30(25(28)33)16-17-35-18-8-4-3-5-9-18)31(19-10-6-7-11-20(19)34-2)24(27-22)29-14-12-26-13-15-29;3-2(4,5)1(6)7/h3-11,26H,12-17H2,1-2H3;(H,6,7)
InChIKeyFKJDLONSQZVPNY-UHFFFAOYSA-N
XLogP2.02
TPSA132.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid
CID 22029407
7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione
CID 22029482
1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029882
1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029539
1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029529
methane;1-[2-(2-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159936155
8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione
CID 10232398
2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029432
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029945
methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate
CID 22029727
1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029936
2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid
CID 22029835

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029444) is 7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is COc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(CCOc1ccccc1)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FKJDLONSQZVPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4.C2HF3O2/c1-28-22-21(23(32)30(25(28)33)16-17-35-18-8-4-3-5-9-18)31(19-10-6-7-11-20(19)34-2)24(27-22)29-14-12-26-13-15-29;3-2(4,5)1(6)7/h3-11,26H,12-17H2,1-2H3;(H,6,7).
What are the key properties of 7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 590.56 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).