2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H32F2N6O3S2 — CID 155683936

IUPAC2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(C)C)nc2c(F)cc(N3CCN(S(C)(=O)=O)[C@H](CO)C3)cc12
InChIInChI=1S/C30H32F2N6O3S2/c1-5-37(30-35-28(27(15-33)42-30)19-6-8-20(31)9-7-19)26-14-25(18(2)3)34-29-23(26)12-21(13-24(29)32)36-10-11-38(43(4,40)41)22(16-36)17-39/h6-9,12-14,18,22,39H,5,10-11,16-17H2,1-4H3/t22-/m0/s1
InChIKeyPEZGVKROTGZYKP-QFIPXVFZSA-N
MW626.76 g/mol
LogP5.23
Rot. Bonds8

About 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 155683936) has the molecular formula C30H32F2N6O3S2 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID155683936
Molecular FormulaC30H32F2N6O3S2
Molecular Weight626.76 g/mol
Exact Mass626.19
IUPAC Name2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(C)C)nc2c(F)cc(N3CCN(S(C)(=O)=O)[C@H](CO)C3)cc12
InChIInChI=1S/C30H32F2N6O3S2/c1-5-37(30-35-28(27(15-33)42-30)19-6-8-20(31)9-7-19)26-14-25(18(2)3)34-29-23(26)12-21(13-24(29)32)36-10-11-38(43(4,40)41)22(16-36)17-39/h6-9,12-14,18,22,39H,5,10-11,16-17H2,1-4H3/t22-/m0/s1
InChIKeyPEZGVKROTGZYKP-QFIPXVFZSA-N
XLogP5.23
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Related Compounds

2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-(2-hydroxypropan-2-yl)quinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352744
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
methyl 2-[[1-[4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-ethylamino]-8-fluoro-2-propan-2-ylquinolin-6-yl]azetidin-3-yl]sulfamoyl]acetate
CID 175423602
2-[ethyl-[8-fluoro-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)piperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352746
2-[[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-propan-2-ylquinolin-4-yl]-ethylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175906718
2-[[5-fluoro-7-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681667
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
2-[ethyl-[2-ethyl-7-fluoro-5-[2-(hydroxymethyl)piperazin-1-yl]indazol-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175049288
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-[[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-[[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
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

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 155683936) is 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1cc(C(C)C)nc2c(F)cc(N3CCN(S(C)(=O)=O)[C@H](CO)C3)cc12.
What is the InChIKey of 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is PEZGVKROTGZYKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32F2N6O3S2/c1-5-37(30-35-28(27(15-33)42-30)19-6-8-20(31)9-7-19)26-14-25(18(2)3)34-29-23(26)12-21(13-24(29)32)36-10-11-38(43(4,40)41)22(16-36)17-39/h6-9,12-14,18,22,39H,5,10-11,16-17H2,1-4H3/t22-/m0/s1.
What are the key properties of 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 626.76 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[8-fluoro-6-[(3S)-3-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-2-propan-2-ylquinolin-4-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 155683936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).