4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

C23H23N5O2S — CID 162670505

IUPAC4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCOCCN(C)c1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1
InChIInChI=1S/C23H23N5O2S/c1-23(29,22-24-8-11-31-22)7-6-16-4-5-20-19(12-16)18(17-14-25-26-15-17)13-21(27-20)28(2)9-10-30-3/h4-5,8,11-15,29H,9-10H2,1-3H3,(H,25,26)
InChIKeyYZAQLLSQFDTKEV-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.42
Rot. Bonds6

About 4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (PubChem CID 162670505) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
PubChem CID162670505
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCOCCN(C)c1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1
InChIInChI=1S/C23H23N5O2S/c1-23(29,22-24-8-11-31-22)7-6-16-4-5-20-19(12-16)18(17-14-25-26-15-17)13-21(27-20)28(2)9-10-30-3/h4-5,8,11-15,29H,9-10H2,1-3H3,(H,25,26)
InChIKeyYZAQLLSQFDTKEV-UHFFFAOYSA-N
XLogP3.42
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (CID 162670505) is 4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is COCCN(C)c1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1.
What is the InChIKey of 4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The InChIKey is YZAQLLSQFDTKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-23(29,22-24-8-11-31-22)7-6-16-4-5-20-19(12-16)18(17-14-25-26-15-17)13-21(27-20)28(2)9-10-30-3/h4-5,8,11-15,29H,9-10H2,1-3H3,(H,25,26).
What are the key properties of 4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol has a molecular weight of 433.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methoxyethyl(methyl)amino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 162670505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).