9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one

C23H24FN5O2S — CID 122671940

IUPAC9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(NCc2ccc(OC)cc2)c2[nH]c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C23H24FN5O2S/c1-3-12-32-22-27-20(25-13-15-6-10-18(31-2)11-7-15)19-21(28-22)29(23(30)26-19)14-16-4-8-17(24)9-5-16/h4-11H,3,12-14H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyWOUHLAXHUODHMZ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.43
Rot. Bonds9

About 9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one

9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one (PubChem CID 122671940) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
PubChem CID122671940
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(NCc2ccc(OC)cc2)c2[nH]c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C23H24FN5O2S/c1-3-12-32-22-27-20(25-13-15-6-10-18(31-2)11-7-15)19-21(28-22)29(23(30)26-19)14-16-4-8-17(24)9-5-16/h4-11H,3,12-14H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyWOUHLAXHUODHMZ-UHFFFAOYSA-N
XLogP4.43
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
CID 122671964
9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one
CID 122671742
9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one
CID 122671875
6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671942
6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
CID 134469223
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
4-[(4-methoxyphenyl)methylamino]-7-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 148779140
2-[(4-fluorophenyl)methyl]-5-[(4-methoxyanilino)methyl]-4H-1,2,4-triazol-3-one
CID 135636883
9-[(4-chlorophenyl)methyl]-6-(ethylamino)-2-propylsulfinyl-7H-purin-8-one
CID 122671734
7,8-difluoro-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
CID 118498697
6-amino-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylsulfanyloxy)-7H-purin-8-one
CID 175036107
9-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-7H-purine-6-carboxamide
CID 126468222

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one (CID 122671940) is 9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one is CCCSc1nc(NCc2ccc(OC)cc2)c2[nH]c(=O)n(Cc3ccc(F)cc3)c2n1.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one?
The InChIKey is WOUHLAXHUODHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-3-12-32-22-27-20(25-13-15-6-10-18(31-2)11-7-15)19-21(28-22)29(23(30)26-19)14-16-4-8-17(24)9-5-16/h4-11H,3,12-14H2,1-2H3,(H,26,30)(H,25,27,28).
What are the key properties of 9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one?
9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one has a molecular weight of 453.54 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one is sourced from PubChem (CID 122671940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).