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

C27H33ClN6O3 — CID 59395565

IUPAC3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCc2noc(-c3ccccc3C3CCCCC3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C27H33ClN6O3/c1-2-3-16-33-23-22(30-26(28)31-23)25(35)34(27(33)36)17-10-9-15-21-29-24(37-32-21)20-14-8-7-13-19(20)18-11-5-4-6-12-18/h7-8,13-14,18H,2-6,9-12,15-17H2,1H3,(H,30,31)
InChIKeyNDNUGABPIVOVFE-UHFFFAOYSA-N
MW525.05 g/mol
LogP5.46
Rot. Bonds10

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

3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione (PubChem CID 59395565) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione
PubChem CID59395565
Molecular FormulaC27H33ClN6O3
Molecular Weight525.05 g/mol
Exact Mass524.23
IUPAC Name3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCc2noc(-c3ccccc3C3CCCCC3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C27H33ClN6O3/c1-2-3-16-33-23-22(30-26(28)31-23)25(35)34(27(33)36)17-10-9-15-21-29-24(37-32-21)20-14-8-7-13-19(20)18-11-5-4-6-12-18/h7-8,13-14,18H,2-6,9-12,15-17H2,1H3,(H,30,31)
InChIKeyNDNUGABPIVOVFE-UHFFFAOYSA-N
XLogP5.46
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione (CID 59395565) is 3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCCc2noc(-c3ccccc3C3CCCCC3)n2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
The InChIKey is NDNUGABPIVOVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O3/c1-2-3-16-33-23-22(30-26(28)31-23)25(35)34(27(33)36)17-10-9-15-21-29-24(37-32-21)20-14-8-7-13-19(20)18-11-5-4-6-12-18/h7-8,13-14,18H,2-6,9-12,15-17H2,1H3,(H,30,31).
What are the key properties of 3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione has a molecular weight of 525.05 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[4-[5-(2-cyclohexylphenyl)-1,2,4-oxadiazol-3-yl]butyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).