1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C20H19ClN6O3 — CID 139486511

IUPAC1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@](C)(c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C20H19ClN6O3/c1-20(13-3-5-14(21)6-4-13)7-12(9-29-20)17-24-15(30-25-17)8-27-11-23-18-16(19(27)28)26(2)10-22-18/h3-6,10-12H,7-9H2,1-2H3/t12-,20+/m0/s1
InChIKeyXSVJDKKRVOFGLA-FKIZINRSSA-N
MW426.86 g/mol
LogP2.63
Rot. Bonds4

About 1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 139486511) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID139486511
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@](C)(c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C20H19ClN6O3/c1-20(13-3-5-14(21)6-4-13)7-12(9-29-20)17-24-15(30-25-17)8-27-11-23-18-16(19(27)28)26(2)10-22-18/h3-6,10-12H,7-9H2,1-2H3/t12-,20+/m0/s1
InChIKeyXSVJDKKRVOFGLA-FKIZINRSSA-N
XLogP2.63
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one 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 1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 139486511) is 1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@](C)(c5ccc(Cl)cc5)C4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is XSVJDKKRVOFGLA-FKIZINRSSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c1-20(13-3-5-14(21)6-4-13)7-12(9-29-20)17-24-15(30-25-17)8-27-11-23-18-16(19(27)28)26(2)10-22-18/h3-6,10-12H,7-9H2,1-2H3/t12-,20+/m0/s1.
What are the key properties of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 426.86 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)-5-methyloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 139486511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).