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

C24H26N6OS — CID 162648152

IUPAC4-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCN(C)CCN(C)c1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1
InChIInChI=1S/C24H26N6OS/c1-24(31,23-25-9-12-32-23)8-7-17-5-6-21-20(13-17)19(18-15-26-27-16-18)14-22(28-21)30(4)11-10-29(2)3/h5-6,9,12-16,31H,10-11H2,1-4H3,(H,26,27)
InChIKeyXTWXJEJGYSGGFW-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.34
Rot. Bonds6

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

4-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (PubChem CID 162648152) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-[2-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
PubChem CID162648152
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name4-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCN(C)CCN(C)c1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1
InChIInChI=1S/C24H26N6OS/c1-24(31,23-25-9-12-32-23)8-7-17-5-6-21-20(13-17)19(18-15-26-27-16-18)14-22(28-21)30(4)11-10-29(2)3/h5-6,9,12-16,31H,10-11H2,1-4H3,(H,26,27)
InChIKeyXTWXJEJGYSGGFW-UHFFFAOYSA-N
XLogP3.34
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (CID 162648152) is 4-[2-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is CN(C)CCN(C)c1cc(-c2cn[nH]c2)c2cc(C#CC(C)(O)c3nccs3)ccc2n1.
What is the InChIKey of 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The InChIKey is XTWXJEJGYSGGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-24(31,23-25-9-12-32-23)8-7-17-5-6-21-20(13-17)19(18-15-26-27-16-18)14-22(28-21)30(4)11-10-29(2)3/h5-6,9,12-16,31H,10-11H2,1-4H3,(H,26,27).
What are the key properties of 4-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
4-[2-[2-(dimethylamino)ethyl-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 446.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(dimethylamino)ethyl-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 162648152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).