7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

C22H24F3N7O4 — CID 22029485

IUPAC7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccnc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7O2.C2HF3O2/c1-3-4-10-26-16-17(23-19(26)25-11-8-21-9-12-25)24(2)20(29)27(18(16)28)14-15-6-5-7-22-13-15;3-2(4,5)1(6)7/h5-7,13,21H,8-12,14H2,1-2H3;(H,6,7)
InChIKeyMILUEFOXJRORTF-UHFFFAOYSA-N
MW507.47 g/mol
LogP0.41
Rot. Bonds4

About 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029485) has the molecular formula C22H24F3N7O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029485
Molecular FormulaC22H24F3N7O4
Molecular Weight507.47 g/mol
Exact Mass507.18
IUPAC Name7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccnc1)c(=O)n2C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N7O2.C2HF3O2/c1-3-4-10-26-16-17(23-19(26)25-11-8-21-9-12-25)24(2)20(29)27(18(16)28)14-15-6-5-7-22-13-15;3-2(4,5)1(6)7/h5-7,13,21H,8-12,14H2,1-2H3;(H,6,7)
InChIKeyMILUEFOXJRORTF-UHFFFAOYSA-N
XLogP0.41
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-(4-Pyridyl)theophylline
CID 121006
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
Pimefyllin
CID 65597
8-(3-Pyridyl)theophylline
CID 100380
1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 66574145
N-(6-fluoro-2-pyridinyl)-6-pyridin-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 67140847
Methyl 4-[[4-[[(2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 145967487
(5-Methyl-2-pyrazinyl){4-[5-(trifluoromethyl)-2-pyridinyl]piperazino}methanone
CID 2810682
3,7-Bis(2-methylpropyl)-8-pyridin-3-ylpurine-2,6-dione
CID 4330321
3-Butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione
CID 9464177
3-Allyl-1-benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 9974009

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029485) is 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccnc1)c(=O)n2C.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is MILUEFOXJRORTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2.C2HF3O2/c1-3-4-10-26-16-17(23-19(26)25-11-8-21-9-12-25)24(2)20(29)27(18(16)28)14-15-6-5-7-22-13-15;3-2(4,5)1(6)7/h5-7,13,21H,8-12,14H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 507.47 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).