N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide

C25H24FN7O3S — CID 23853561

IUPACN-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc3n(Cc4ccc(F)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)c1
InChIInChI=1S/C25H24FN7O3S/c1-14-5-6-15(2)18(11-14)27-19(34)13-37-24-29-28-23-32(12-16-7-9-17(26)10-8-16)20-21(33(23)24)30(3)25(36)31(4)22(20)35/h5-11H,12-13H2,1-4H3,(H,27,34)
InChIKeyHFLWKYCRMTXOCR-UHFFFAOYSA-N
MW521.58 g/mol
LogP2.62
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide

N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide (PubChem CID 23853561) has the molecular formula C25H24FN7O3S and a molecular weight of 521.58 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide
PubChem CID23853561
Molecular FormulaC25H24FN7O3S
Molecular Weight521.58 g/mol
Exact Mass521.16
IUPAC NameN-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc3n(Cc4ccc(F)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)c1
InChIInChI=1S/C25H24FN7O3S/c1-14-5-6-15(2)18(11-14)27-19(34)13-37-24-29-28-23-32(12-16-7-9-17(26)10-8-16)20-21(33(23)24)30(3)25(36)31(4)22(20)35/h5-11H,12-13H2,1-4H3,(H,27,34)
InChIKeyHFLWKYCRMTXOCR-UHFFFAOYSA-N
XLogP2.62
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide 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

N-(2,6-diethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide
CID 23738389
N-(2,4-difluorophenyl)-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 4855884
N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2492984
N-(2,5-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1133096
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50830476
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3445729
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 35985731
2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 3319017
2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 126363361
N-(2,6-dimethylphenyl)-2-[[8-[(4-fluorophenyl)methyl]-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785030
3,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360335

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide (CID 23853561) is N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide is Cc1ccc(C)c(NC(=O)CSc2nnc3n(Cc4ccc(F)cc4)c4c(=O)n(C)c(=O)n(C)c4n23)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide?
The InChIKey is HFLWKYCRMTXOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3S/c1-14-5-6-15(2)18(11-14)27-19(34)13-37-24-29-28-23-32(12-16-7-9-17(26)10-8-16)20-21(33(23)24)30(3)25(36)31(4)22(20)35/h5-11H,12-13H2,1-4H3,(H,27,34).
What are the key properties of N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide?
N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide has a molecular weight of 521.58 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide is sourced from PubChem (CID 23853561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).