2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one

C17H19N7O — CID 163425620

IUPAC2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCCCCCn1c(=O)n2nc(-c3ccncc3)nc2c2[nH]c(C)nc21
InChIInChI=1S/C17H19N7O/c1-3-4-5-10-23-15-13(19-11(2)20-15)16-21-14(22-24(16)17(23)25)12-6-8-18-9-7-12/h6-9H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyAMGBGRLANJLIOI-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.33
Rot. Bonds5

About 2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one

2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (PubChem CID 163425620) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.

Molecular Properties

Compound Name2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
PubChem CID163425620
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCCCCCn1c(=O)n2nc(-c3ccncc3)nc2c2[nH]c(C)nc21
InChIInChI=1S/C17H19N7O/c1-3-4-5-10-23-15-13(19-11(2)20-15)16-21-14(22-24(16)17(23)25)12-6-8-18-9-7-12/h6-9H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyAMGBGRLANJLIOI-UHFFFAOYSA-N
XLogP2.33
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135984695
2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955139
2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide
CID 89048476
6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 70530368
5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
CID 135440607
1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
CID 143088382
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
CID 143405389
2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
CID 59405245
8-[(2,4-dichlorophenyl)methyl]-12-ethyl-11-methyl-4-pyridin-4-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 39045350
8-chloro-3-pentyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-7H-purine-2,6-dione
CID 59395420
6-pentyl-3-pyrimidin-4-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135984706

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The IUPAC name of 2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (CID 163425620) is 2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.
What is the SMILES notation for 2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The canonical SMILES for 2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is CCCCCn1c(=O)n2nc(-c3ccncc3)nc2c2[nH]c(C)nc21.
What is the InChIKey of 2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The InChIKey is AMGBGRLANJLIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c1-3-4-5-10-23-15-13(19-11(2)20-15)16-21-14(22-24(16)17(23)25)12-6-8-18-9-7-12/h6-9H,3-5,10H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one has a molecular weight of 337.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is sourced from PubChem (CID 163425620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).