4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide

C28H27FN6O4S — CID 10370622

IUPAC4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide
SMILESCCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(S(=O)(=O)Nc4ccncc4)cc3)nc21
InChIInChI=1S/C28H27FN6O4S/c1-2-3-16-34-26-25(27(36)35(28(34)37)18-20-6-4-5-7-23(20)29)31-24(32-26)17-19-8-10-22(11-9-19)40(38,39)33-21-12-14-30-15-13-21/h4-15H,2-3,16-18H2,1H3,(H,30,33)(H,31,32)
InChIKeyALNFYHUSBJQTII-UHFFFAOYSA-N
MW562.63 g/mol
LogP3.66
Rot. Bonds10

About 4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide

4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide (PubChem CID 10370622) has the molecular formula C28H27FN6O4S and a molecular weight of 562.63 g/mol. Its IUPAC name is 4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide
PubChem CID10370622
Molecular FormulaC28H27FN6O4S
Molecular Weight562.63 g/mol
Exact Mass562.18
IUPAC Name4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide
SMILESCCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(S(=O)(=O)Nc4ccncc4)cc3)nc21
InChIInChI=1S/C28H27FN6O4S/c1-2-3-16-34-26-25(27(36)35(28(34)37)18-20-6-4-5-7-23(20)29)31-24(32-26)17-19-8-10-22(11-9-19)40(38,39)33-21-12-14-30-15-13-21/h4-15H,2-3,16-18H2,1H3,(H,30,33)(H,31,32)
InChIKeyALNFYHUSBJQTII-UHFFFAOYSA-N
XLogP3.66
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide (CID 10370622) is 4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide is CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(S(=O)(=O)Nc4ccncc4)cc3)nc21.
What is the InChIKey of 4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide?
The InChIKey is ALNFYHUSBJQTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O4S/c1-2-3-16-34-26-25(27(36)35(28(34)37)18-20-6-4-5-7-23(20)29)31-24(32-26)17-19-8-10-22(11-9-19)40(38,39)33-21-12-14-30-15-13-21/h4-15H,2-3,16-18H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide?
4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide has a molecular weight of 562.63 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]-N-pyridin-4-ylbenzenesulfonamide is sourced from PubChem (CID 10370622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).