[4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate

C28H25F3N6O4 — CID 154536030

IUPAC[4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate
SMILESCC#CCn1c(N2CCN(OC(=O)C(F)(F)F)CC2)nc2c1c(=O)n(C)c(=O)n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H25F3N6O4/c1-3-4-14-36-22-23(32-26(36)34-15-17-35(18-16-34)41-25(39)28(29,30)31)37(27(40)33(2)24(22)38)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13H,14-18H2,1-2H3
InChIKeyPUCZYGZMJQDKMZ-UHFFFAOYSA-N
MW566.54 g/mol
LogP2.72
Rot. Bonds5

About [4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate

[4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 154536030) has the molecular formula C28H25F3N6O4 and a molecular weight of 566.54 g/mol. Its IUPAC name is [4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate
PubChem CID154536030
Molecular FormulaC28H25F3N6O4
Molecular Weight566.54 g/mol
Exact Mass566.19
IUPAC Name[4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate
SMILESCC#CCn1c(N2CCN(OC(=O)C(F)(F)F)CC2)nc2c1c(=O)n(C)c(=O)n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H25F3N6O4/c1-3-4-14-36-22-23(32-26(36)34-15-17-35(18-16-34)41-25(39)28(29,30)31)37(27(40)33(2)24(22)38)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13H,14-18H2,1-2H3
InChIKeyPUCZYGZMJQDKMZ-UHFFFAOYSA-N
XLogP2.72
TPSA94.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate (CID 154536030) is [4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate is CC#CCn1c(N2CCN(OC(=O)C(F)(F)F)CC2)nc2c1c(=O)n(C)c(=O)n2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is PUCZYGZMJQDKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O4/c1-3-4-14-36-22-23(32-26(36)34-15-17-35(18-16-34)41-25(39)28(29,30)31)37(27(40)33(2)24(22)38)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13H,14-18H2,1-2H3.
What are the key properties of [4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate?
[4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 566.54 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-but-2-ynyl-1-methyl-2,6-dioxo-3-(4-phenylphenyl)purin-8-yl]piperazin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 154536030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).