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

C17H15ClN6O3 — CID 126752194

IUPAC1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(CC(O)c4ccccc4Cl)no3)c(=O)c21
InChIInChI=1S/C17H15ClN6O3/c1-23-8-19-16-15(23)17(26)24(9-20-16)7-14-21-13(22-27-14)6-12(25)10-4-2-3-5-11(10)18/h2-5,8-9,12,25H,6-7H2,1H3
InChIKeyMEOCAQNHYYAXFU-UHFFFAOYSA-N
MW386.80 g/mol
LogP1.49
Rot. Bonds5

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

1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 126752194) has the molecular formula C17H15ClN6O3 and a molecular weight of 386.80 g/mol. Its IUPAC name is 1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID126752194
Molecular FormulaC17H15ClN6O3
Molecular Weight386.80 g/mol
Exact Mass386.09
IUPAC Name1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(CC(O)c4ccccc4Cl)no3)c(=O)c21
InChIInChI=1S/C17H15ClN6O3/c1-23-8-19-16-15(23)17(26)24(9-20-16)7-14-21-13(22-27-14)6-12(25)10-4-2-3-5-11(10)18/h2-5,8-9,12,25H,6-7H2,1H3
InChIKeyMEOCAQNHYYAXFU-UHFFFAOYSA-N
XLogP1.49
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-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

Related Compounds

1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 126752270
1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422923
7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 153307091
[3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate
CID 135325090
7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 142421671
6-[[3-[2-(4-chlorophenyl)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
CID 126752132
4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one
CID 176872222
5-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyrimidine-4-carboxamide
CID 170571461
7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 139486450
1-[[3-[(1S,5R)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422117
1-[[3-[(5S)-3-(3-chloro-2,6-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142421859
1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422794

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 126752194) is 1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(CC(O)c4ccccc4Cl)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is MEOCAQNHYYAXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O3/c1-23-8-19-16-15(23)17(26)24(9-20-16)7-14-21-13(22-27-14)6-12(25)10-4-2-3-5-11(10)18/h2-5,8-9,12,25H,6-7H2,1H3.
What are the key properties of 1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 386.80 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 126752194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).