7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

C22H29F3N6O3S — CID 23070761

IUPAC7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(SC3CCCCC3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6OS.C2HF3O2/c1-3-4-12-26-16-17(22-19(26)25-13-10-21-11-14-25)23-20(24(2)18(16)27)28-15-8-6-5-7-9-15;3-2(4,5)1(6)7/h15,21H,5-14H2,1-2H3;(H,6,7)
InChIKeyTVWXQSNUEPLOQA-UHFFFAOYSA-N
MW514.57 g/mol
LogP2.62
Rot. Bonds4

About 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070761) has the molecular formula C22H29F3N6O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070761
Molecular FormulaC22H29F3N6O3S
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC Name7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(SC3CCCCC3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6OS.C2HF3O2/c1-3-4-12-26-16-17(22-19(26)25-13-10-21-11-14-25)23-20(24(2)18(16)27)28-15-8-6-5-7-9-15;3-2(4,5)1(6)7/h15,21H,5-14H2,1-2H3;(H,6,7)
InChIKeyTVWXQSNUEPLOQA-UHFFFAOYSA-N
XLogP2.62
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.62
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-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (CID 23070761) is 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(SC3CCCCC3)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is TVWXQSNUEPLOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS.C2HF3O2/c1-3-4-12-26-16-17(22-19(26)25-13-10-21-11-14-25)23-20(24(2)18(16)27)28-15-8-6-5-7-9-15;3-2(4,5)1(6)7/h15,21H,5-14H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 514.57 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-cyclohexylsulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).