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

C22H29F3N6O4 — CID 22029379

IUPAC7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6O2.C2HF3O2/c1-3-4-12-25-16-17(22-19(25)24-13-10-21-11-14-24)26(15-8-6-5-7-9-15)20(28)23(2)18(16)27;3-2(4,5)1(6)7/h15,21H,5-14H2,1-2H3;(H,6,7)
InChIKeyFLSKTIQYBUSHBF-UHFFFAOYSA-N
MW498.51 g/mol
LogP1.47
Rot. Bonds3

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

7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029379) has the molecular formula C22H29F3N6O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is 7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029379
Molecular FormulaC22H29F3N6O4
Molecular Weight498.51 g/mol
Exact Mass498.22
IUPAC Name7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6O2.C2HF3O2/c1-3-4-12-25-16-17(22-19(25)24-13-10-21-11-14-24)26(15-8-6-5-7-9-15)20(28)23(2)18(16)27;3-2(4,5)1(6)7/h15,21H,5-14H2,1-2H3;(H,6,7)
InChIKeyFLSKTIQYBUSHBF-UHFFFAOYSA-N
XLogP1.47
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 51.47
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-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029379) is 7-but-2-ynyl-3-cyclohexyl-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-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FLSKTIQYBUSHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2.C2HF3O2/c1-3-4-12-25-16-17(22-19(25)24-13-10-21-11-14-24)26(15-8-6-5-7-9-15)20(28)23(2)18(16)27;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-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-3-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 498.51 g/mol, XLogP of 1.47, 3 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-cyclohexyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).