9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one

C23H23Cl2N5O2S — CID 122671964

IUPAC9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(NCc2ccc(OC)cc2)c2[nH]c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C23H23Cl2N5O2S/c1-3-10-33-22-28-20(26-12-14-4-7-16(32-2)8-5-14)19-21(29-22)30(23(31)27-19)13-15-6-9-17(24)18(25)11-15/h4-9,11H,3,10,12-13H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyLTHOHQUDPIEOKR-UHFFFAOYSA-N
MW504.44 g/mol
LogP5.60
Rot. Bonds9

About 9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one

9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one (PubChem CID 122671964) has the molecular formula C23H23Cl2N5O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one.

Molecular Properties

Compound Name9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
PubChem CID122671964
Molecular FormulaC23H23Cl2N5O2S
Molecular Weight504.44 g/mol
Exact Mass503.09
IUPAC Name9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(NCc2ccc(OC)cc2)c2[nH]c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C23H23Cl2N5O2S/c1-3-10-33-22-28-20(26-12-14-4-7-16(32-2)8-5-14)19-21(29-22)30(23(31)27-19)13-15-6-9-17(24)18(25)11-15/h4-9,11H,3,10,12-13H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyLTHOHQUDPIEOKR-UHFFFAOYSA-N
XLogP5.60
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one?
The IUPAC name of 9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one (CID 122671964) is 9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one.
What is the SMILES notation for 9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one?
The canonical SMILES for 9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one is CCCSc1nc(NCc2ccc(OC)cc2)c2[nH]c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1.
What is the InChIKey of 9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one?
The InChIKey is LTHOHQUDPIEOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2S/c1-3-10-33-22-28-20(26-12-14-4-7-16(32-2)8-5-14)19-21(29-22)30(23(31)27-19)13-15-6-9-17(24)18(25)11-15/h4-9,11H,3,10,12-13H2,1-2H3,(H,27,31)(H,26,28,29).
What are the key properties of 9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one?
9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one has a molecular weight of 504.44 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one is sourced from PubChem (CID 122671964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).