4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride

C26H26ClFN6O2S — CID 175196889

IUPAC4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cn(CCO)c(=O)c2ccc(N3CCNCC3)cc12.Cl
InChIInChI=1S/C26H25FN6O2S.ClH/c1-31(26-30-24(23(15-28)36-26)17-2-4-18(27)5-3-17)22-16-33(12-13-34)25(35)20-7-6-19(14-21(20)22)32-10-8-29-9-11-32;/h2-7,14,16,29,34H,8-13H2,1H3;1H
InChIKeyBEMBJGWXQNNDDM-UHFFFAOYSA-N
MW541.05 g/mol
LogP3.73
Rot. Bonds6

About 4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride

4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride (PubChem CID 175196889) has the molecular formula C26H26ClFN6O2S and a molecular weight of 541.05 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride
PubChem CID175196889
Molecular FormulaC26H26ClFN6O2S
Molecular Weight541.05 g/mol
Exact Mass540.15
IUPAC Name4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cn(CCO)c(=O)c2ccc(N3CCNCC3)cc12.Cl
InChIInChI=1S/C26H25FN6O2S.ClH/c1-31(26-30-24(23(15-28)36-26)17-2-4-18(27)5-3-17)22-16-33(12-13-34)25(35)20-7-6-19(14-21(20)22)32-10-8-29-9-11-32;/h2-7,14,16,29,34H,8-13H2,1H3;1H
InChIKeyBEMBJGWXQNNDDM-UHFFFAOYSA-N
XLogP3.73
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride with MolForge

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Related Compounds

4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 155378144
ethyl 2-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate
CID 155378113
4-(4-fluorophenyl)-2-[[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 155378158
ethyl 2-[4-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-cyclopropyl-1-oxoisoquinolin-6-yl]piperazin-1-yl]acetate
CID 155378132
2-[(2-cyclopropyl-1-oxo-6-piperidin-4-ylisoquinolin-4-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 155367198
2-[[2-cyclopropyl-6-[1-[2-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-oxoethyl]piperidin-4-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 155367331
2-[[2-cyclopropyl-6-[(2S,6R)-2,6-dimethylmorpholin-2-yl]-1-oxoisoquinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175197901
2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352769
2-[[6-fluoro-2-(1,1,2,2,2-pentadeuterioethyl)-5-piperazin-1-ylpyrazolo[1,5-a]pyridin-3-yl]-(trideuteriomethyl)amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163289213
2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181733
methyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-6-[(3S)-3-(hydroxymethyl)piperazin-1-yl]quinoline-2-carboxylate
CID 175176825
4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid
CID 175044155

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride?
The IUPAC name of 4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride (CID 175196889) is 4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride?
The canonical SMILES for 4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cn(CCO)c(=O)c2ccc(N3CCNCC3)cc12.Cl.
What is the InChIKey of 4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride?
The InChIKey is BEMBJGWXQNNDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S.ClH/c1-31(26-30-24(23(15-28)36-26)17-2-4-18(27)5-3-17)22-16-33(12-13-34)25(35)20-7-6-19(14-21(20)22)32-10-8-29-9-11-32;/h2-7,14,16,29,34H,8-13H2,1H3;1H.
What are the key properties of 4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride?
4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride has a molecular weight of 541.05 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride is sourced from PubChem (CID 175196889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).