[2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate

C27H24ClF3N6O5 — CID 87889562

IUPAC[2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl)OC(=O)C(F)(F)F
InChIInChI=1S/C27H24ClF3N6O5/c28-18-8-4-5-9-19(18)37-21-22(33-25(37)34-14-11-32-12-15-34)36(16-20(38)42-24(40)27(29,30)31)26(41)35(23(21)39)13-10-17-6-2-1-3-7-17/h1-9,32H,10-16H2
InChIKeyGOPFIUPUJLFUGX-UHFFFAOYSA-N
MW604.97 g/mol
LogP2.29
Rot. Bonds7

About [2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate

[2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87889562) has the molecular formula C27H24ClF3N6O5 and a molecular weight of 604.97 g/mol. Its IUPAC name is [2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID87889562
Molecular FormulaC27H24ClF3N6O5
Molecular Weight604.97 g/mol
Exact Mass604.14
IUPAC Name[2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl)OC(=O)C(F)(F)F
InChIInChI=1S/C27H24ClF3N6O5/c28-18-8-4-5-9-19(18)37-21-22(33-25(37)34-14-11-32-12-15-34)36(16-20(38)42-24(40)27(29,30)31)26(41)35(23(21)39)13-10-17-6-2-1-3-7-17/h1-9,32H,10-16H2
InChIKeyGOPFIUPUJLFUGX-UHFFFAOYSA-N
XLogP2.29
TPSA120.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.97
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate (CID 87889562) is [2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate is O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc(N1CCNCC1)n2-c1ccccc1Cl)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is GOPFIUPUJLFUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N6O5/c28-18-8-4-5-9-19(18)37-21-22(33-25(37)34-14-11-32-12-15-34)36(16-20(38)42-24(40)27(29,30)31)26(41)35(23(21)39)13-10-17-6-2-1-3-7-17/h1-9,32H,10-16H2.
What are the key properties of [2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 604.97 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(2-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)-8-piperazin-1-ylpurin-3-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87889562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).