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

C20H17N5OS — CID 162656666

IUPAC4-[2-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCNc1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1
InChIInChI=1S/C20H17N5OS/c1-20(26,19-22-7-8-27-19)6-5-13-3-4-17-16(9-13)15(10-18(21-2)25-17)14-11-23-24-12-14/h3-4,7-12,26H,1-2H3,(H,21,25)(H,23,24)
InChIKeyQITXWJQLOMDHOW-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.38
Rot. Bonds3

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

4-[2-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (PubChem CID 162656666) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 4-[2-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
PubChem CID162656666
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name4-[2-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCNc1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1
InChIInChI=1S/C20H17N5OS/c1-20(26,19-22-7-8-27-19)6-5-13-3-4-17-16(9-13)15(10-18(21-2)25-17)14-11-23-24-12-14/h3-4,7-12,26H,1-2H3,(H,21,25)(H,23,24)
InChIKeyQITXWJQLOMDHOW-UHFFFAOYSA-N
XLogP3.38
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)-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-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (CID 162656666) is 4-[2-(methylamino)-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-(methylamino)-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-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is CNc1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1.
What is the InChIKey of 4-[2-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The InChIKey is QITXWJQLOMDHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-20(26,19-22-7-8-27-19)6-5-13-3-4-17-16(9-13)15(10-18(21-2)25-17)14-11-23-24-12-14/h3-4,7-12,26H,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 4-[2-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
4-[2-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol has a molecular weight of 375.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 162656666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).