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

C15H15ClFN5OS — CID 134469223

IUPAC6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
SMILESNc1nc(SCCCCl)nc2c1[nH]c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C15H15ClFN5OS/c16-6-1-7-24-14-20-12(18)11-13(21-14)22(15(23)19-11)8-9-2-4-10(17)5-3-9/h2-5H,1,6-8H2,(H,19,23)(H2,18,20,21)
InChIKeyCFQXAHUXQOKRFM-UHFFFAOYSA-N
MW367.84 g/mol
LogP2.61
Rot. Bonds6

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

6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one (PubChem CID 134469223) has the molecular formula C15H15ClFN5OS and a molecular weight of 367.84 g/mol. Its IUPAC name is 6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
PubChem CID134469223
Molecular FormulaC15H15ClFN5OS
Molecular Weight367.84 g/mol
Exact Mass367.07
IUPAC Name6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
SMILESNc1nc(SCCCCl)nc2c1[nH]c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C15H15ClFN5OS/c16-6-1-7-24-14-20-12(18)11-13(21-14)22(15(23)19-11)8-9-2-4-10(17)5-3-9/h2-5H,1,6-8H2,(H,19,23)(H2,18,20,21)
InChIKeyCFQXAHUXQOKRFM-UHFFFAOYSA-N
XLogP2.61
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671942
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
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
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
6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 122671795
6-amino-2-(3-chloropropylsulfinyl)-9-[(4-methylphenyl)methyl]-7H-purin-8-one
CID 134469160
3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid
CID 59382593
6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one
CID 67263339
9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
CID 122671940
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one (CID 134469223) is 6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one is Nc1nc(SCCCCl)nc2c1[nH]c(=O)n2Cc1ccc(F)cc1.
What is the InChIKey of 6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one?
The InChIKey is CFQXAHUXQOKRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5OS/c16-6-1-7-24-14-20-12(18)11-13(21-14)22(15(23)19-11)8-9-2-4-10(17)5-3-9/h2-5H,1,6-8H2,(H,19,23)(H2,18,20,21).
What are the key properties of 6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one?
6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one has a molecular weight of 367.84 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 134469223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).