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

C24H24N6OS — CID 162659342

IUPAC4-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCN1CCN(c2cc(-c3cn[nH]c3)c3cc(C#CC(C)(O)c4nccs4)ccc3n2)CC1
InChIInChI=1S/C24H24N6OS/c1-24(31,23-25-7-12-32-23)6-5-17-3-4-21-20(13-17)19(18-15-26-27-16-18)14-22(28-21)30-10-8-29(2)9-11-30/h3-4,7,12-16,31H,8-11H2,1-2H3,(H,26,27)
InChIKeyQEPOWDQINRSXMA-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.09
Rot. Bonds3

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

4-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (PubChem CID 162659342) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
PubChem CID162659342
Molecular FormulaC24H24N6OS
Molecular Weight444.56 g/mol
Exact Mass444.17
IUPAC Name4-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCN1CCN(c2cc(-c3cn[nH]c3)c3cc(C#CC(C)(O)c4nccs4)ccc3n2)CC1
InChIInChI=1S/C24H24N6OS/c1-24(31,23-25-7-12-32-23)6-5-17-3-4-21-20(13-17)19(18-15-26-27-16-18)14-22(28-21)30-10-8-29(2)9-11-30/h3-4,7,12-16,31H,8-11H2,1-2H3,(H,26,27)
InChIKeyQEPOWDQINRSXMA-UHFFFAOYSA-N
XLogP3.09
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 162649124
4-[2-(methylamino)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 162656666
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
6-(1H-indazol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine
CID 53257099
(E)-4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-en-2-ol
CID 162645153
4-[4-[2-(quinolin-2-ylamino)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-2-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 176373094
US10772893, Example 78
CID 118869358
US10729680, Example 16
CID 130228879
4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 178302734
2-[1-[8-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-6,7-dihydro-5H-1,8-naphthyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
CID 10164447
N-methyl-N-(1,3-thiazol-2-yl)-1-[6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinolin-4-yl]piperidine-4-carboxamide
CID 23537790

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (CID 162659342) is 4-[2-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is CN1CCN(c2cc(-c3cn[nH]c3)c3cc(C#CC(C)(O)c4nccs4)ccc3n2)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The InChIKey is QEPOWDQINRSXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-24(31,23-25-7-12-32-23)6-5-17-3-4-21-20(13-17)19(18-15-26-27-16-18)14-22(28-21)30-10-8-29(2)9-11-30/h3-4,7,12-16,31H,8-11H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
4-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol has a molecular weight of 444.56 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 162659342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).