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

C27H28FN7O3S — CID 23738389

IUPACN-(2,6-diethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc2n(Cc3ccc(F)cc3)c3c(=O)n(C)c(=O)n(C)c3n12
InChIInChI=1S/C27H28FN7O3S/c1-5-17-8-7-9-18(6-2)21(17)29-20(36)15-39-26-31-30-25-34(14-16-10-12-19(28)13-11-16)22-23(35(25)26)32(3)27(38)33(4)24(22)37/h7-13H,5-6,14-15H2,1-4H3,(H,29,36)
InChIKeyCEKQWWZVOHPQJJ-UHFFFAOYSA-N
MW549.63 g/mol
LogP3.12
Rot. Bonds8

About 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

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 (PubChem CID 23738389) has the molecular formula C27H28FN7O3S and a molecular weight of 549.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide
PubChem CID23738389
Molecular FormulaC27H28FN7O3S
Molecular Weight549.63 g/mol
Exact Mass549.20
IUPAC NameN-(2,6-diethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc2n(Cc3ccc(F)cc3)c3c(=O)n(C)c(=O)n(C)c3n12
InChIInChI=1S/C27H28FN7O3S/c1-5-17-8-7-9-18(6-2)21(17)29-20(36)15-39-26-31-30-25-34(14-16-10-12-19(28)13-11-16)22-23(35(25)26)32(3)27(38)33(4)24(22)37/h7-13H,5-6,14-15H2,1-4H3,(H,29,36)
InChIKeyCEKQWWZVOHPQJJ-UHFFFAOYSA-N
XLogP3.12
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
2-[5-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 23884188
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
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 29198713
N-(2,6-diethylphenyl)-2-[[4,5-di(propan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717403
2-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126364515
N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132406
N-(2,6-diethylphenyl)-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17305382
8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 41476147
N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc(CC)c1NC(=O)CSc1nnc2n(Cc3ccc(F)cc3)c3c(=O)n(C)c(=O)n(C)c3n12.
What is the InChIKey of 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?
The InChIKey is CEKQWWZVOHPQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3S/c1-5-17-8-7-9-18(6-2)21(17)29-20(36)15-39-26-31-30-25-34(14-16-10-12-19(28)13-11-16)22-23(35(25)26)32(3)27(38)33(4)24(22)37/h7-13H,5-6,14-15H2,1-4H3,(H,29,36).
What are the key properties of 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?
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 has a molecular weight of 549.63 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23738389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).