9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one

C18H21N5OS — CID 122671875

IUPAC9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(NC2CC2)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H21N5OS/c1-2-10-25-17-21-15(19-13-8-9-13)14-16(22-17)23(18(24)20-14)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,20,24)(H,19,21,22)
InChIKeyIFWBZWHYVNRMMC-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.24
Rot. Bonds7

About 9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one

9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one (PubChem CID 122671875) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one.

Molecular Properties

Compound Name9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one
PubChem CID122671875
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one
SMILESCCCSc1nc(NC2CC2)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H21N5OS/c1-2-10-25-17-21-15(19-13-8-9-13)14-16(22-17)23(18(24)20-14)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,20,24)(H,19,21,22)
InChIKeyIFWBZWHYVNRMMC-UHFFFAOYSA-N
XLogP3.24
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-benzyl-6-(cyclopropylamino)-2-(propylsulfinimidoyl)-7H-purin-8-one
CID 139454714
9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
CID 122671940
6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one
CID 18332722
6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one
CID 18332763
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671942
9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one
CID 122671954
ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
CID 67263274
6-amino-9-benzyl-2-propylsulfanyloxy-7H-purin-8-one
CID 175203948
N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide
CID 59601754
6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
CID 134469223
N-(9-benzyl-8-oxo-2-propylsulfinyl-7H-purin-6-yl)pentanamide
CID 122671767

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one?
The IUPAC name of 9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one (CID 122671875) is 9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one.
What is the SMILES notation for 9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one?
The canonical SMILES for 9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one is CCCSc1nc(NC2CC2)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one?
The InChIKey is IFWBZWHYVNRMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-2-10-25-17-21-15(19-13-8-9-13)14-16(22-17)23(18(24)20-14)11-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,20,24)(H,19,21,22).
What are the key properties of 9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one?
9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one has a molecular weight of 355.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one is sourced from PubChem (CID 122671875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).