3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione

C20H24N8O2S — CID 30760065

IUPAC3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione
SMILESCCCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1-c1ccncc1
InChIInChI=1S/C20H24N8O2S/c1-4-10-27-16(14-6-8-21-9-7-14)23-24-19(27)31-12-5-11-28-18(29)15-17(22-13-25(15)2)26(3)20(28)30/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyHCHKEGGJXIVBFA-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.68
Rot. Bonds8

About 3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione

3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione (PubChem CID 30760065) has the molecular formula C20H24N8O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione
PubChem CID30760065
Molecular FormulaC20H24N8O2S
Molecular Weight440.53 g/mol
Exact Mass440.17
IUPAC Name3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione
SMILESCCCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1-c1ccncc1
InChIInChI=1S/C20H24N8O2S/c1-4-10-27-16(14-6-8-21-9-7-14)23-24-19(27)31-12-5-11-28-18(29)15-17(22-13-25(15)2)26(3)20(28)30/h6-9,13H,4-5,10-12H2,1-3H3
InChIKeyHCHKEGGJXIVBFA-UHFFFAOYSA-N
XLogP1.68
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 4838281
4-[5-(2-ethoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790685
1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
CID 7956698
1-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 25405100
3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione
CID 35039882
4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790554
N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681843
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40633093
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione (CID 30760065) is 3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione is CCCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1-c1ccncc1.
What is the InChIKey of 3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione?
The InChIKey is HCHKEGGJXIVBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2S/c1-4-10-27-16(14-6-8-21-9-7-14)23-24-19(27)31-12-5-11-28-18(29)15-17(22-13-25(15)2)26(3)20(28)30/h6-9,13H,4-5,10-12H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione?
3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione has a molecular weight of 440.53 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[3-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]purine-2,6-dione is sourced from PubChem (CID 30760065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).