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

C24H22ClF3N6O4 — CID 22029731

IUPAC3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCNCC3)n(-c3ccccc3Cl)c12
InChIInChI=1S/C22H21ClN6O2.C2HF3O2/c23-16-8-4-5-9-17(16)29-18-19(25-21(29)27-12-10-24-11-13-27)28(22(31)26-20(18)30)14-15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-9,24H,10-14H2,(H,26,30,31);(H,6,7)
InChIKeyHSYQDHPBSPNUAV-UHFFFAOYSA-N
MW550.93 g/mol
LogP2.62
Rot. Bonds4

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

3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029731) has the molecular formula C24H22ClF3N6O4 and a molecular weight of 550.93 g/mol. Its IUPAC name is 3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029731
Molecular FormulaC24H22ClF3N6O4
Molecular Weight550.93 g/mol
Exact Mass550.13
IUPAC Name3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCNCC3)n(-c3ccccc3Cl)c12
InChIInChI=1S/C22H21ClN6O2.C2HF3O2/c23-16-8-4-5-9-17(16)29-18-19(25-21(29)27-12-10-24-11-13-27)28(22(31)26-20(18)30)14-15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-9,24H,10-14H2,(H,26,30,31);(H,6,7)
InChIKeyHSYQDHPBSPNUAV-UHFFFAOYSA-N
XLogP2.62
TPSA125.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.93
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029731) is 3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCNCC3)n(-c3ccccc3Cl)c12.
What is the InChIKey of 3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is HSYQDHPBSPNUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2.C2HF3O2/c23-16-8-4-5-9-17(16)29-18-19(25-21(29)27-12-10-24-11-13-27)28(22(31)26-20(18)30)14-15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-9,24H,10-14H2,(H,26,30,31);(H,6,7).
What are the key properties of 3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 550.93 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(2-chlorophenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).