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

C15H15ClFN5OS — CID 122671942

IUPAC6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)c(F)c3)c2n1
InChIInChI=1S/C15H15ClFN5OS/c1-2-5-24-14-20-12(18)11-13(21-14)22(15(23)19-11)7-8-3-4-9(16)10(17)6-8/h3-4,6H,2,5,7H2,1H3,(H,19,23)(H2,18,20,21)
InChIKeySITQWHVVXNSHSG-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.04
Rot. Bonds5

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

6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one (PubChem CID 122671942) has the molecular formula C15H15ClFN5OS and a molecular weight of 367.84 g/mol. Its IUPAC name is 6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one
PubChem CID122671942
Molecular FormulaC15H15ClFN5OS
Molecular Weight367.84 g/mol
Exact Mass367.07
IUPAC Name6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)c(F)c3)c2n1
InChIInChI=1S/C15H15ClFN5OS/c1-2-5-24-14-20-12(18)11-13(21-14)22(15(23)19-11)7-8-3-4-9(16)10(17)6-8/h3-4,6H,2,5,7H2,1H3,(H,19,23)(H2,18,20,21)
InChIKeySITQWHVVXNSHSG-UHFFFAOYSA-N
XLogP3.04
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one
CID 122671742
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
CID 134469223
9-[(3,4-dichlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
CID 122671964
6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one
CID 18332763
6-amino-9-[(3,4-dichlorophenyl)methyl]-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454761
6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one
CID 18332722
ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
CID 67263274
2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid
CID 59382598
2-amino-6-chloro-9-[(3-chloro-4-fluorophenyl)methyl]-7H-purin-8-one
CID 162767091
9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
CID 122671940
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one (CID 122671942) is 6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one is CCCSc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)c(F)c3)c2n1.
What is the InChIKey of 6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one?
The InChIKey is SITQWHVVXNSHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5OS/c1-2-5-24-14-20-12(18)11-13(21-14)22(15(23)19-11)7-8-3-4-9(16)10(17)6-8/h3-4,6H,2,5,7H2,1H3,(H,19,23)(H2,18,20,21).
What are the key properties of 6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one?
6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one has a molecular weight of 367.84 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one is sourced from PubChem (CID 122671942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).