4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid

C25H26N4O4S — CID 178032240

IUPAC4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)O)cc12
InChIInChI=1S/C25H26N4O4S/c1-16-11-17(12-24(30)28-18-14-27-29(15-18)25(2,3)4)5-8-22(16)33-23-9-10-26-21-7-6-19(34(31)32)13-20(21)23/h5-11,13-15H,12H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyBQGBQAKBRIGEDL-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.05
Rot. Bonds6

About 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid (PubChem CID 178032240) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid.

Molecular Properties

Compound Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
PubChem CID178032240
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)O)cc12
InChIInChI=1S/C25H26N4O4S/c1-16-11-17(12-24(30)28-18-14-27-29(15-18)25(2,3)4)5-8-22(16)33-23-9-10-26-21-7-6-19(34(31)32)13-20(21)23/h5-11,13-15H,12H2,1-4H3,(H,28,30)(H,31,32)
InChIKeyBQGBQAKBRIGEDL-UHFFFAOYSA-N
XLogP5.05
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid 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

2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032355
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide
CID 178032460
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyrazin-2-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032435
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032267
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032287
N-(1-tert-butylpyrazol-4-yl)-2-[4-(6-cyclobutyloxyquinolin-4-yl)oxy-3-methylphenyl]acetamide
CID 171645441
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032102
1-[4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinolin-6-yl]cyclobutane-1-carboxamide
CID 171645405
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide
CID 178094139
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032385
CID 178032444
CID 178032444
2-[4-[6-[(3-amino-2-pyridinyl)sulfonimidoyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032378

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid?
The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid (CID 178032240) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid.
What is the SMILES notation for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid?
The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Oc1ccnc2ccc(S(=O)O)cc12.
What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid?
The InChIKey is BQGBQAKBRIGEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-16-11-17(12-24(30)28-18-14-27-29(15-18)25(2,3)4)5-8-22(16)33-23-9-10-26-21-7-6-19(34(31)32)13-20(21)23/h5-11,13-15H,12H2,1-4H3,(H,28,30)(H,31,32).
What are the key properties of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid?
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid has a molecular weight of 478.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid is sourced from PubChem (CID 178032240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).