7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

C20H24F6N6O4 — CID 22029365

IUPAC7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCCC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23F3N6O2.C2HF3O2/c1-3-4-9-26-13-14(23-16(26)25-11-7-22-8-12-25)27(10-5-6-18(19,20)21)17(29)24(2)15(13)28;3-2(4,5)1(6)7/h22H,5-12H2,1-2H3;(H,6,7)
InChIKeyUNXNIEBAMRUIHO-UHFFFAOYSA-N
MW526.44 g/mol
LogP1.31
Rot. Bonds5

About 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029365) has the molecular formula C20H24F6N6O4 and a molecular weight of 526.44 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029365
Molecular FormulaC20H24F6N6O4
Molecular Weight526.44 g/mol
Exact Mass526.18
IUPAC Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCCC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23F3N6O2.C2HF3O2/c1-3-4-9-26-13-14(23-16(26)25-11-7-22-8-12-25)27(10-5-6-18(19,20)21)17(29)24(2)15(13)28;3-2(4,5)1(6)7/h22H,5-12H2,1-2H3;(H,6,7)
InChIKeyUNXNIEBAMRUIHO-UHFFFAOYSA-N
XLogP1.31
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029365) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCCC(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is UNXNIEBAMRUIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2.C2HF3O2/c1-3-4-9-26-13-14(23-16(26)25-11-7-22-8-12-25)27(10-5-6-18(19,20)21)17(29)24(2)15(13)28;3-2(4,5)1(6)7/h22H,5-12H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 526.44 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-(4,4,4-trifluorobutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).