7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C19H24F4N6O4 — CID 22029662

IUPAC7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCCF.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN6O2.C2HF3O2/c1-3-4-9-23-13-14(20-16(23)22-11-7-19-8-12-22)24(10-5-6-18)17(26)21(2)15(13)25;3-2(4,5)1(6)7/h19H,5-12H2,1-2H3;(H,6,7)
InChIKeyOJJTYYSFMCKMOZ-UHFFFAOYSA-N
MW476.43 g/mol
LogP0.32
Rot. Bonds5

About 7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029662) has the molecular formula C19H24F4N6O4 and a molecular weight of 476.43 g/mol. Its IUPAC name is 7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029662
Molecular FormulaC19H24F4N6O4
Molecular Weight476.43 g/mol
Exact Mass476.18
IUPAC Name7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCCF.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23FN6O2.C2HF3O2/c1-3-4-9-23-13-14(20-16(23)22-11-7-19-8-12-22)24(10-5-6-18)17(26)21(2)15(13)25;3-2(4,5)1(6)7/h19H,5-12H2,1-2H3;(H,6,7)
InChIKeyOJJTYYSFMCKMOZ-UHFFFAOYSA-N
XLogP0.32
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 50.32
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-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029662) is 7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCCF.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is OJJTYYSFMCKMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O2.C2HF3O2/c1-3-4-9-23-13-14(20-16(23)22-11-7-19-8-12-22)24(10-5-6-18)17(26)21(2)15(13)25;3-2(4,5)1(6)7/h19H,5-12H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 476.43 g/mol, XLogP of 0.32, 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-3-(3-fluoropropyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).