N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide

C19H22FN5O4S2 — CID 25268323

IUPACN-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide
SMILESCCCCSc1nc(N(C)S(C)(=O)=O)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C19H22FN5O4S2/c1-4-5-10-30-19-22-15(24(2)31(3,28)29)14-16(23-19)25(18(27)17(26)21-14)11-12-6-8-13(20)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,21,26)
InChIKeyWJKHZXGNWPFVKS-UHFFFAOYSA-N
MW467.55 g/mol
LogP1.96
Rot. Bonds8

About N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide

N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide (PubChem CID 25268323) has the molecular formula C19H22FN5O4S2 and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide
PubChem CID25268323
Molecular FormulaC19H22FN5O4S2
Molecular Weight467.55 g/mol
Exact Mass467.11
IUPAC NameN-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide
SMILESCCCCSc1nc(N(C)S(C)(=O)=O)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C19H22FN5O4S2/c1-4-5-10-30-19-22-15(24(2)31(3,28)29)14-16(23-19)25(18(27)17(26)21-14)11-12-6-8-13(20)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,21,26)
InChIKeyWJKHZXGNWPFVKS-UHFFFAOYSA-N
XLogP1.96
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide 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

2-butylsulfanyl-4-(dimethylamino)-8-[(5-methyl-1,2-oxazol-3-yl)methyl]-5H-pteridine-6,7-dione
CID 25267610
6-amino-2-(3-chloropropylsulfanyl)-9-[(4-fluorophenyl)methyl]-7H-purin-8-one
CID 134469223
9-[(4-chloro-3-fluorophenyl)methyl]-6-(4-methoxy-N-methylanilino)-2-propylsulfanyl-7H-purin-8-one
CID 122671742
9-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-propylsulfanyl-7H-purin-8-one
CID 122671940
4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione
CID 25269044
6-amino-9-[(4-chloro-3-fluorophenyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671942
2-butoxy-8-[(3,4-dichlorophenyl)methyl]-4-methyl-5H-pteridine-6,7-dione
CID 25267259
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
8-[(4-fluorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3807129
2-ethylsulfanyl-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 2086040
9-benzyl-6-(cyclopropylamino)-2-propylsulfanyl-7H-purin-8-one
CID 122671875
2-amino-9-[(4-fluorophenyl)methyl]-8-methylsulfanyl-1H-purin-6-one
CID 155290817

Frequently Asked Questions

What is the IUPAC name of N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide (CID 25268323) is N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide is CCCCSc1nc(N(C)S(C)(=O)=O)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1.
What is the InChIKey of N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is WJKHZXGNWPFVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4S2/c1-4-5-10-30-19-22-15(24(2)31(3,28)29)14-16(23-19)25(18(27)17(26)21-14)11-12-6-8-13(20)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,21,26).
What are the key properties of N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide?
N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 467.55 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-6,7-dioxo-5H-pteridin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 25268323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).