N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide

C20H20BrF3N8O2 — CID 87126286

IUPACN-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCN(C(=O)C(F)(F)F)c3ccncc3)nnc12
InChIInChI=1S/C20H20BrF3N8O2/c1-2-3-4-10-31-15-14(26-18(21)27-15)16(33)32-13(28-29-19(31)32)7-11-30(17(34)20(22,23)24)12-5-8-25-9-6-12/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,26,27)
InChIKeyQSPYPTHZFMYLPJ-UHFFFAOYSA-N
MW541.33 g/mol
LogP3.25
Rot. Bonds8

About N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide

N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide (PubChem CID 87126286) has the molecular formula C20H20BrF3N8O2 and a molecular weight of 541.33 g/mol. Its IUPAC name is N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide
PubChem CID87126286
Molecular FormulaC20H20BrF3N8O2
Molecular Weight541.33 g/mol
Exact Mass540.08
IUPAC NameN-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCN(C(=O)C(F)(F)F)c3ccncc3)nnc12
InChIInChI=1S/C20H20BrF3N8O2/c1-2-3-4-10-31-15-14(26-18(21)27-15)16(33)32-13(28-29-19(31)32)7-11-30(17(34)20(22,23)24)12-5-8-25-9-6-12/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,26,27)
InChIKeyQSPYPTHZFMYLPJ-UHFFFAOYSA-N
XLogP3.25
TPSA114.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide?
The IUPAC name of N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide (CID 87126286) is N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide.
What is the SMILES notation for N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide?
The canonical SMILES for N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide is CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCN(C(=O)C(F)(F)F)c3ccncc3)nnc12.
What is the InChIKey of N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide?
The InChIKey is QSPYPTHZFMYLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N8O2/c1-2-3-4-10-31-15-14(26-18(21)27-15)16(33)32-13(28-29-19(31)32)7-11-30(17(34)20(22,23)24)12-5-8-25-9-6-12/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,26,27).
What are the key properties of N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide?
N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide has a molecular weight of 541.33 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]-2,2,2-trifluoro-N-pyridin-4-ylacetamide is sourced from PubChem (CID 87126286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).