1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C20H23F3N6O4 — CID 22029882

IUPAC1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O2.C2HF3O2/c1-12-6-4-5-7-13(12)24-14-15(21(2)18(26)22(3)16(14)25)20-17(24)23-10-8-19-9-11-23;3-2(4,5)1(6)7/h4-7,19H,8-11H2,1-3H3;(H,6,7)
InChIKeyVLXMDKSFFLZGEX-UHFFFAOYSA-N
MW468.44 g/mol
LogP0.77
Rot. Bonds2

About 1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029882) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029882
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Name1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O2.C2HF3O2/c1-12-6-4-5-7-13(12)24-14-15(21(2)18(26)22(3)16(14)25)20-17(24)23-10-8-19-9-11-23;3-2(4,5)1(6)7/h4-7,19H,8-11H2,1-3H3;(H,6,7)
InChIKeyVLXMDKSFFLZGEX-UHFFFAOYSA-N
XLogP0.77
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1,3-dimethyl-8-piperazin-1-yl-7-quinolin-8-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029539
7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029515
methyl 2-(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)benzoate
CID 22029727
7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029444
7-(2-chlorophenyl)-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029491
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029906
2-[7-(2-chlorophenyl)-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl]acetic acid
CID 22029835
2-[7-(2-methoxyphenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetic acid
CID 22029407
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
2-[7-(2-chlorophenyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029432
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
7-but-2-ynyl-1-methyl-3-(1-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159460806

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029882) is 1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is Cc1ccccc1-n1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is VLXMDKSFFLZGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.C2HF3O2/c1-12-6-4-5-7-13(12)24-14-15(21(2)18(26)22(3)16(14)25)20-17(24)23-10-8-19-9-11-23;3-2(4,5)1(6)7/h4-7,19H,8-11H2,1-3H3;(H,6,7).
What are the key properties of 1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).