3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

C25H25ClN8O4S — CID 139517156

IUPAC3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCCn1c(CSc2nc3nc(C)c(CCC(=O)O)c(C)n3n2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN8O4S/c1-4-32-18(12-39-24-30-23-27-13(2)17(9-10-19(35)36)14(3)34(23)31-24)28-21-20(32)22(37)29-25(38)33(21)11-15-5-7-16(26)8-6-15/h5-8H,4,9-12H2,1-3H3,(H,35,36)(H,29,37,38)
InChIKeyWNJAVRKKFWRVSP-UHFFFAOYSA-N
MW569.05 g/mol
LogP2.97
Rot. Bonds9

About 3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 139517156) has the molecular formula C25H25ClN8O4S and a molecular weight of 569.05 g/mol. Its IUPAC name is 3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID139517156
Molecular FormulaC25H25ClN8O4S
Molecular Weight569.05 g/mol
Exact Mass568.14
IUPAC Name3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCCn1c(CSc2nc3nc(C)c(CCC(=O)O)c(C)n3n2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN8O4S/c1-4-32-18(12-39-24-30-23-27-13(2)17(9-10-19(35)36)14(3)34(23)31-24)28-21-20(32)22(37)29-25(38)33(21)11-15-5-7-16(26)8-6-15/h5-8H,4,9-12H2,1-3H3,(H,35,36)(H,29,37,38)
InChIKeyWNJAVRKKFWRVSP-UHFFFAOYSA-N
XLogP2.97
TPSA153.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid with MolForge

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Related Compounds

7-ethyl-3-[(4-iodophenyl)methyl]-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)purine-2,6-dione
CID 163594768
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
CID 55395783
2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4060781
2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]-3H-indole-6-carboxylic acid
CID 147018447
2-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 139517164
methyl 2-[[7-ethyl-3-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methylsulfanyl]-1,3-benzoxazole-5-carboxylate
CID 145344183
N-benzyl-3-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]benzamide
CID 139517188
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
1-[6-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methoxy]pyridazin-3-yl]-5-ethylpyrazole-4-carboxylic acid
CID 139517172
8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione
CID 1107648
3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione
CID 24558255
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 139517156) is 3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is CCn1c(CSc2nc3nc(C)c(CCC(=O)O)c(C)n3n2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is WNJAVRKKFWRVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN8O4S/c1-4-32-18(12-39-24-30-23-27-13(2)17(9-10-19(35)36)14(3)34(23)31-24)28-21-20(32)22(37)29-25(38)33(21)11-15-5-7-16(26)8-6-15/h5-8H,4,9-12H2,1-3H3,(H,35,36)(H,29,37,38).
What are the key properties of 3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 569.05 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[(4-chlorophenyl)methyl]-7-ethyl-2,6-dioxopurin-8-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 139517156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).