1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione

C24H21FN6O3S — CID 112779507

IUPAC1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1nc3ccccc3c(=O)n1-c1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C24H21FN6O3S/c1-28-14-26-20-19(28)22(33)30(24(34)29(20)2)12-5-13-35-23-27-18-7-4-3-6-17(18)21(32)31(23)16-10-8-15(25)9-11-16/h3-4,6-11,14H,5,12-13H2,1-2H3
InChIKeyRKYZDAXTIJAXML-UHFFFAOYSA-N
MW492.54 g/mol
LogP2.45
Rot. Bonds6

About 1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione

1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 112779507) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
PubChem CID112779507
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC Name1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1nc3ccccc3c(=O)n1-c1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C24H21FN6O3S/c1-28-14-26-20-19(28)22(33)30(24(34)29(20)2)12-5-13-35-23-27-18-7-4-3-6-17(18)21(32)31(23)16-10-8-15(25)9-11-16/h3-4,6-11,14H,5,12-13H2,1-2H3
InChIKeyRKYZDAXTIJAXML-UHFFFAOYSA-N
XLogP2.45
TPSA96.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

3,7-dimethyl-1-[3-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropyl]purine-2,6-dione
CID 30990672
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 4838281
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3,7-dimethyl-1-[3-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]propyl]purine-2,6-dione
CID 35039882
N-(3,3-diphenylpropyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 42734563
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 3521435
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-[6-(4-acetylpiperazin-1-yl)-6-oxohexyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 42744062
6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
CID 42744037
N-(2-fluorophenyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744056
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione (CID 112779507) is 1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCSc1nc3ccccc3c(=O)n1-c1ccc(F)cc1)c(=O)n2C.
What is the InChIKey of 1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is RKYZDAXTIJAXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-28-14-26-20-19(28)22(33)30(24(34)29(20)2)12-5-13-35-23-27-18-7-4-3-6-17(18)21(32)31(23)16-10-8-15(25)9-11-16/h3-4,6-11,14H,5,12-13H2,1-2H3.
What are the key properties of 1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 492.54 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 112779507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).