4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C21H27N3O3S — CID 143538847

IUPAC4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ncnc3c2c(C(=O)O)cn3COCCS(C)(C)C)c(C)c1
InChIInChI=1S/C21H27N3O3S/c1-14-6-7-16(15(2)10-14)19-18-17(21(25)26)11-24(20(18)23-12-22-19)13-27-8-9-28(3,4)5/h6-7,10-12H,8-9,13H2,1-5H3,(H,25,26)
InChIKeyNUWUVRKQUOZGBK-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.08
Rot. Bonds7

About 4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 143538847) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID143538847
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ncnc3c2c(C(=O)O)cn3COCCS(C)(C)C)c(C)c1
InChIInChI=1S/C21H27N3O3S/c1-14-6-7-16(15(2)10-14)19-18-17(21(25)26)11-24(20(18)23-12-22-19)13-27-8-9-28(3,4)5/h6-7,10-12H,8-9,13H2,1-5H3,(H,25,26)
InChIKeyNUWUVRKQUOZGBK-UHFFFAOYSA-N
XLogP4.08
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 164622497
2-Cyclopentyl-4-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 164624642
2-[4-[(2-Ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 22418053
4-(2-Naphthalenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid ethyl ester
CID 71599159
Ethyl 4-m-tolyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629865
4-[1,1-Biphenyl]-4-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid ethyl ester
CID 89629929
Ethyl 2,4-dimethyl-7-phenylpyrrolo[1,2-a]pyrimidine-8-carboxylate
CID 2763889
2-Cyclopentyl-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 164614546
2-Cyclopentyl-4-(1-methyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 164618015
2-propyl-1-[(2'-carboxy-[1,1']-biphenyl-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 19892179
4-[[7-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 58057725
1-[5-(5-Ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-(hydroxymethyl)indole-6-carboxylic acid
CID 118666121

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 143538847) is 4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is Cc1ccc(-c2ncnc3c2c(C(=O)O)cn3COCCS(C)(C)C)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is NUWUVRKQUOZGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14-6-7-16(15(2)10-14)19-18-17(21(25)26)11-24(20(18)23-12-22-19)13-27-8-9-28(3,4)5/h6-7,10-12H,8-9,13H2,1-5H3,(H,25,26).
What are the key properties of 4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 401.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 143538847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).