8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione

C21H24ClN7O3 — CID 66812565

IUPAC8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
SMILESCCC(C)Cn1c(=O)n(CCCCc2nc(-c3ccccn3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H24ClN7O3/c1-3-13(2)12-29-18-16(25-20(22)26-18)19(30)28(21(29)31)11-7-5-9-15-24-17(27-32-15)14-8-4-6-10-23-14/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,25,26)
InChIKeyDAGSGAJRLOSEPY-UHFFFAOYSA-N
MW457.92 g/mol
LogP3.05
Rot. Bonds9

About 8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione

8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione (PubChem CID 66812565) has the molecular formula C21H24ClN7O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
PubChem CID66812565
Molecular FormulaC21H24ClN7O3
Molecular Weight457.92 g/mol
Exact Mass457.16
IUPAC Name8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
SMILESCCC(C)Cn1c(=O)n(CCCCc2nc(-c3ccccn3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H24ClN7O3/c1-3-13(2)12-29-18-16(25-20(22)26-18)19(30)28(21(29)31)11-7-5-9-15-24-17(27-32-15)14-8-4-6-10-23-14/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,25,26)
InChIKeyDAGSGAJRLOSEPY-UHFFFAOYSA-N
XLogP3.05
TPSA124.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione (CID 66812565) is 8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione is CCC(C)Cn1c(=O)n(CCCCc2nc(-c3ccccn3)no2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione?
The InChIKey is DAGSGAJRLOSEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O3/c1-3-13(2)12-29-18-16(25-20(22)26-18)19(30)28(21(29)31)11-7-5-9-15-24-17(27-32-15)14-8-4-6-10-23-14/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,25,26).
What are the key properties of 8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione?
8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione has a molecular weight of 457.92 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione is sourced from PubChem (CID 66812565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).