2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one

C24H21FN6O2 — CID 129139941

IUPAC2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one
SMILESCc1nnc(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)o1
InChIInChI=1S/C24H21FN6O2/c1-13(2)20-17(5-4-6-18(20)25)21-26-11-19-22(28-21)31(24(32)27-19)12-15-7-9-16(10-8-15)23-30-29-14(3)33-23/h4-11,13H,12H2,1-3H3,(H,27,32)
InChIKeyZQJQOQRTGHOCOR-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.46
Rot. Bonds5

About 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one

2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one (PubChem CID 129139941) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one
PubChem CID129139941
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one
SMILESCc1nnc(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)o1
InChIInChI=1S/C24H21FN6O2/c1-13(2)20-17(5-4-6-18(20)25)21-26-11-19-22(28-21)31(24(32)27-19)12-15-7-9-16(10-8-15)23-30-29-14(3)33-23/h4-11,13H,12H2,1-3H3,(H,27,32)
InChIKeyZQJQOQRTGHOCOR-UHFFFAOYSA-N
XLogP4.46
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-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

N-[(1r)-1-(3,4'-Difluorobiphenyl-4-Yl)-2-(1h-Imidazol-1-Yl)ethyl]-4-(5-Phenyl-1,3,4-Oxadiazol-2-Yl)benzamide
CID 119081677
N-[(1R)-1-[2,6-difluoro-4-(4-fluorophenyl)phenyl]-2-imidazol-1-ylethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 145982702
5-[4-(1,5-dimethylpyrazol-4-yl)-2-methylphenyl]-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 156596357
N-[2',6-Dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl]-2-(1-pyrrolidinyl)-4-pyridinecarboxamide
CID 10479082
1-[1-[2-[5-(3,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]acetyl]piperidin-4-yl]-3H-imidazo[4,5-b]pyridin-2-one
CID 25152563
N'-[3-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
CID 72546233
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-5-[2-methyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1,3,4-oxadiazol-2-amine
CID 164609687
N-methyl-5-[2-methyl-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-[(3-phenylimidazo[1,2-a]pyridin-6-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 164610126
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-5-[2-methyl-4-(2,3,5-trimethylimidazol-4-yl)phenyl]-1,3,4-oxadiazol-2-amine
CID 164610821
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-5-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine
CID 164612148
N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-5-[4-(2-methyl-3-pyridinyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 164613928
5-[2-fluoro-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 164615545

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one (CID 129139941) is 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one is Cc1nnc(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5cccc(F)c5C(C)C)nc43)cc2)o1.
What is the InChIKey of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is ZQJQOQRTGHOCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-13(2)20-17(5-4-6-18(20)25)21-26-11-19-22(28-21)31(24(32)27-19)12-15-7-9-16(10-8-15)23-30-29-14(3)33-23/h4-11,13H,12H2,1-3H3,(H,27,32).
What are the key properties of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one?
2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 444.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).