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

C24H22ClF3N6O5 — CID 22029429

IUPAC7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-n2c(=O)[nH]c(=O)c3c2nc(N2CCNCC2)n3-c2ccccc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN6O3.C2HF3O2/c1-32-15-6-4-5-14(13-15)28-19-18(20(30)26-22(28)31)29(17-8-3-2-7-16(17)23)21(25-19)27-11-9-24-10-12-27;3-2(4,5)1(6)7/h2-8,13,24H,9-12H2,1H3,(H,26,30,31);(H,6,7)
InChIKeyHEPCPDMJRFJEHX-UHFFFAOYSA-N
MW566.92 g/mol
LogP2.57
Rot. Bonds4

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

7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029429) has the molecular formula C24H22ClF3N6O5 and a molecular weight of 566.92 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029429
Molecular FormulaC24H22ClF3N6O5
Molecular Weight566.92 g/mol
Exact Mass566.13
IUPAC Name7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-n2c(=O)[nH]c(=O)c3c2nc(N2CCNCC2)n3-c2ccccc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN6O3.C2HF3O2/c1-32-15-6-4-5-14(13-15)28-19-18(20(30)26-22(28)31)29(17-8-3-2-7-16(17)23)21(25-19)27-11-9-24-10-12-27;3-2(4,5)1(6)7/h2-8,13,24H,9-12H2,1H3,(H,26,30,31);(H,6,7)
InChIKeyHEPCPDMJRFJEHX-UHFFFAOYSA-N
XLogP2.57
TPSA134.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.92
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029429) is 7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is COc1cccc(-n2c(=O)[nH]c(=O)c3c2nc(N2CCNCC2)n3-c2ccccc2Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is HEPCPDMJRFJEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3.C2HF3O2/c1-32-15-6-4-5-14(13-15)28-19-18(20(30)26-22(28)31)29(17-8-3-2-7-16(17)23)21(25-19)27-11-9-24-10-12-27;3-2(4,5)1(6)7/h2-8,13,24H,9-12H2,1H3,(H,26,30,31);(H,6,7).
What are the key properties of 7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 566.92 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-3-(3-methoxyphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).