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

C29H31FN6O2S — CID 155378144

IUPAC4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
SMILESCC(C)N1CCN(c2ccc3c(=O)n(CCO)cc(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)CC1
InChIInChI=1S/C29H31FN6O2S/c1-19(2)34-10-12-35(13-11-34)22-8-9-23-24(16-22)25(18-36(14-15-37)28(23)38)33(3)29-32-27(26(17-31)39-29)20-4-6-21(30)7-5-20/h4-9,16,18-19,37H,10-15H2,1-3H3
InChIKeyCWHMKRHRFKOABR-UHFFFAOYSA-N
MW546.67 g/mol
LogP4.43
Rot. Bonds7

About 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

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 (PubChem CID 155378144) has the molecular formula C29H31FN6O2S and a molecular weight of 546.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
PubChem CID155378144
Molecular FormulaC29H31FN6O2S
Molecular Weight546.67 g/mol
Exact Mass546.22
IUPAC Name4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
SMILESCC(C)N1CCN(c2ccc3c(=O)n(CCO)cc(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)CC1
InChIInChI=1S/C29H31FN6O2S/c1-19(2)34-10-12-35(13-11-34)22-8-9-23-24(16-22)25(18-36(14-15-37)28(23)38)33(3)29-32-27(26(17-31)39-29)20-4-6-21(30)7-5-20/h4-9,16,18-19,37H,10-15H2,1-3H3
InChIKeyCWHMKRHRFKOABR-UHFFFAOYSA-N
XLogP4.43
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-piperazin-1-ylisoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile;hydrochloride
CID 175196889
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-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-1-oxo-6-piperazin-1-ylisoquinolin-2-yl]acetate
CID 155378113
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-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 176630781
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-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-[[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-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267603
2-[ethyl-[8-fluoro-6-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352755
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCN(c2ccc3c(=O)n(CCO)cc(N(C)c4nc(-c5ccc(F)cc5)c(C#N)s4)c3c2)CC1.
What is the InChIKey of 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?
The InChIKey is CWHMKRHRFKOABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2S/c1-19(2)34-10-12-35(13-11-34)22-8-9-23-24(16-22)25(18-36(14-15-37)28(23)38)33(3)29-32-27(26(17-31)39-29)20-4-6-21(30)7-5-20/h4-9,16,18-19,37H,10-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 546.67 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 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-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 155378144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).