7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid

C16H19F3N6O3S — CID 23070697

IUPAC7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2[nH]c(=S)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N6OS.C2HF3O2/c1-3-4-7-20-10-11(17-14(22)18(2)12(10)21)16-13(20)19-8-5-15-6-9-19;3-2(4,5)1(6)7/h15H,5-9H2,1-2H3,(H,17,22);(H,6,7)
InChIKeyLGFGFRAARUEMQS-UHFFFAOYSA-N
MW432.43 g/mol
LogP0.86
Rot. Bonds2

About 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070697) has the molecular formula C16H19F3N6O3S and a molecular weight of 432.43 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070697
Molecular FormulaC16H19F3N6O3S
Molecular Weight432.43 g/mol
Exact Mass432.12
IUPAC Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2[nH]c(=S)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N6OS.C2HF3O2/c1-3-4-7-20-10-11(17-14(22)18(2)12(10)21)16-13(20)19-8-5-15-6-9-19;3-2(4,5)1(6)7/h15H,5-9H2,1-2H3,(H,17,22);(H,6,7)
InChIKeyLGFGFRAARUEMQS-UHFFFAOYSA-N
XLogP0.86
TPSA108.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'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-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid (CID 23070697) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2[nH]c(=S)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is LGFGFRAARUEMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS.C2HF3O2/c1-3-4-7-20-10-11(17-14(22)18(2)12(10)21)16-13(20)19-8-5-15-6-9-19;3-2(4,5)1(6)7/h15H,5-9H2,1-2H3,(H,17,22);(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.43 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sulfanylidene-3H-purin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).