7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione

C23H19FN6O3S — CID 1373855

IUPAC7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C23H19FN6O3S/c1-28-19-18(21(31)29(2)23(28)32)30(12-14-8-10-16(24)11-9-14)22(25-19)34-13-17-26-27-20(33-17)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyLDPNPXWQJRIRBX-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.96
Rot. Bonds6

About 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione (PubChem CID 1373855) has the molecular formula C23H19FN6O3S and a molecular weight of 478.51 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione
PubChem CID1373855
Molecular FormulaC23H19FN6O3S
Molecular Weight478.51 g/mol
Exact Mass478.12
IUPAC Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C23H19FN6O3S/c1-28-19-18(21(31)29(2)23(28)32)30(12-14-8-10-16(24)11-9-14)22(25-19)34-13-17-26-27-20(33-17)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyLDPNPXWQJRIRBX-UHFFFAOYSA-N
XLogP2.96
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione with MolForge

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Related Compounds

3-Butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
CID 2998198
2-[(1-Methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 5130652
7-Butyl-1,3-dimethyl-8-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-3,7-dihydro-purine-2,6-dione
CID 653305
8-(Dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione
CID 132274385
7-(2-(4-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)-2-oxoethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 45540963
1,3-Dimethyl-7-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
CID 2815891
7-Ethyl-1,3-dimethyl-8-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-3,7-dihydro-purine-2,6-dione
CID 648728
2-Phenyl-5-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 4993837
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525661
1-[3-[[5-(2-Fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
CID 17519389
methyl 4-({[7-(2-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}methyl)benzoate
CID 1265616
2-Tert-butyl-5-[3-(3,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-1,3,4-oxadiazole
CID 58054273

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione (CID 1373855) is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione is Cn1c(=O)c2c(nc(SCc3nnc(-c4ccccc4)o3)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
The InChIKey is LDPNPXWQJRIRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3S/c1-28-19-18(21(31)29(2)23(28)32)30(12-14-8-10-16(24)11-9-14)22(25-19)34-13-17-26-27-20(33-17)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione?
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione has a molecular weight of 478.51 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]purine-2,6-dione is sourced from PubChem (CID 1373855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).