3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C21H23BrF3N9O4 — CID 66725671

IUPAC3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCNC(=O)c3ccncc3N)nnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22BrN9O2.C2HF3O2/c1-2-3-4-9-28-15-14(24-18(20)25-15)17(31)29-13(26-27-19(28)29)6-8-23-16(30)11-5-7-22-10-12(11)21;3-2(4,5)1(6)7/h5,7,10H,2-4,6,8-9,21H2,1H3,(H,23,30)(H,24,25);(H,6,7)
InChIKeyNCKOQVSHQJQKJA-UHFFFAOYSA-N
MW602.37 g/mol
LogP2.30
Rot. Bonds8

About 3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66725671) has the molecular formula C21H23BrF3N9O4 and a molecular weight of 602.37 g/mol. Its IUPAC name is 3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66725671
Molecular FormulaC21H23BrF3N9O4
Molecular Weight602.37 g/mol
Exact Mass601.10
IUPAC Name3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCNC(=O)c3ccncc3N)nnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22BrN9O2.C2HF3O2/c1-2-3-4-9-28-15-14(24-18(20)25-15)17(31)29-13(26-27-19(28)29)6-8-23-16(30)11-5-7-22-10-12(11)21;3-2(4,5)1(6)7/h5,7,10H,2-4,6,8-9,21H2,1H3,(H,23,30)(H,24,25);(H,6,7)
InChIKeyNCKOQVSHQJQKJA-UHFFFAOYSA-N
XLogP2.30
TPSA186.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.37
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 66725671) is 3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCNC(=O)c3ccncc3N)nnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NCKOQVSHQJQKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN9O2.C2HF3O2/c1-2-3-4-9-28-15-14(24-18(20)25-15)17(31)29-13(26-27-19(28)29)6-8-23-16(30)11-5-7-22-10-12(11)21;3-2(4,5)1(6)7/h5,7,10H,2-4,6,8-9,21H2,1H3,(H,23,30)(H,24,25);(H,6,7).
What are the key properties of 3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 602.37 g/mol, XLogP of 2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(7-bromo-5-oxo-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-3-yl)ethyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66725671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).