9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one

C23H23ClFN5O2S — CID 122671742

IUPAC9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(N(C)c2ccc(OC)cc2)c2[nH]c(=O)n(Cc3ccc(Cl)c(F)c3)c2n1
InChIInChI=1S/C23H23ClFN5O2S/c1-4-11-33-22-27-20(29(2)15-6-8-16(32-3)9-7-15)19-21(28-22)30(23(31)26-19)13-14-5-10-17(24)18(25)12-14/h5-10,12H,4,11,13H2,1-3H3,(H,26,31)
InChIKeyKOPNXQVXFFNWNG-UHFFFAOYSA-N
MW487.99 g/mol
LogP5.24
Rot. Bonds8

About 9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one

9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one (PubChem CID 122671742) has the molecular formula C23H23ClFN5O2S and a molecular weight of 487.99 g/mol. Its IUPAC name is 9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one
PubChem CID122671742
Molecular FormulaC23H23ClFN5O2S
Molecular Weight487.99 g/mol
Exact Mass487.12
IUPAC Name9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(N(C)c2ccc(OC)cc2)c2[nH]c(=O)n(Cc3ccc(Cl)c(F)c3)c2n1
InChIInChI=1S/C23H23ClFN5O2S/c1-4-11-33-22-27-20(29(2)15-6-8-16(32-3)9-7-15)19-21(28-22)30(23(31)26-19)13-14-5-10-17(24)18(25)12-14/h5-10,12H,4,11,13H2,1-3H3,(H,26,31)
InChIKeyKOPNXQVXFFNWNG-UHFFFAOYSA-N
XLogP5.24
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one?
The IUPAC name of 9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one (CID 122671742) is 9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one.
What is the SMILES notation for 9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one?
The canonical SMILES for 9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one is CCCSc1nc(N(C)c2ccc(OC)cc2)c2[nH]c(=O)n(Cc3ccc(Cl)c(F)c3)c2n1.
What is the InChIKey of 9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one?
The InChIKey is KOPNXQVXFFNWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2S/c1-4-11-33-22-27-20(29(2)15-6-8-16(32-3)9-7-15)19-21(28-22)30(23(31)26-19)13-14-5-10-17(24)18(25)12-14/h5-10,12H,4,11,13H2,1-3H3,(H,26,31).
What are the key properties of 9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one?
9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one has a molecular weight of 487.99 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one is sourced from PubChem (CID 122671742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).