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

C21H27F3N6O4 — CID 22029803

IUPAC7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O2.C2HF3O2/c1-3-4-11-24-15-16(21-18(24)23-12-9-20-10-13-23)25(14-7-5-6-8-14)19(27)22(2)17(15)26;3-2(4,5)1(6)7/h14,20H,5-13H2,1-2H3;(H,6,7)
InChIKeyGCTJKLXISVEKJT-UHFFFAOYSA-N
MW484.48 g/mol
LogP1.08
Rot. Bonds3

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

7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029803) has the molecular formula C21H27F3N6O4 and a molecular weight of 484.48 g/mol. Its IUPAC name is 7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029803
Molecular FormulaC21H27F3N6O4
Molecular Weight484.48 g/mol
Exact Mass484.20
IUPAC Name7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O2.C2HF3O2/c1-3-4-11-24-15-16(21-18(24)23-12-9-20-10-13-23)25(14-7-5-6-8-14)19(27)22(2)17(15)26;3-2(4,5)1(6)7/h14,20H,5-13H2,1-2H3;(H,6,7)
InChIKeyGCTJKLXISVEKJT-UHFFFAOYSA-N
XLogP1.08
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

7-butyl-8-(sec-butylamino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 664732
1,3-dimethyl-8-piperidin-1-yl-7-{3-[(2E)-piperidin-2-ylideneamino]propyl}-3,7-dihydro-1H-purine-2,6-dione
CID 6603418
3,7-Dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 657695
8-(Ethylamino)-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 659424
7-(2-Butynyl)-1,3-dimethyl-8-(piperazin-1-yl)-3,7-dihydropurine-2,6-dione
CID 10286460
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-(3-methylbut-2-enyl)-1H-purine-2,6(3H,7H)-dione
CID 11256492
8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 12050562
8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 24750280
8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 66724249
US9051329, Example 5
CID 71203758
Acepifylline
CID 6453414
8-Ethylamino-7-hexyl-3-methyl-3,7-dihydro-purine-2,6-dione
CID 652381

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029803) is 7-but-2-ynyl-3-cyclopentyl-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-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is GCTJKLXISVEKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2.C2HF3O2/c1-3-4-11-24-15-16(21-18(24)23-12-9-20-10-13-23)25(14-7-5-6-8-14)19(27)22(2)17(15)26;3-2(4,5)1(6)7/h14,20H,5-13H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-3-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 484.48 g/mol, XLogP of 1.08, 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-cyclopentyl-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).