4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine

C67H67F3N10O8S3 — CID 160806258

IUPAC4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine
SMILESCC(N)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1.CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1.CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C24H21FN6O2S.C24H27FN2O4S.C19H19FN2O2S/c1-14(30-24-18(11-26)23(27)28-13-29-24)22-21(15-6-4-3-5-7-15)19(12-34(2,32)33)17-10-16(25)8-9-20(17)31-22;1-15(26-23(28)31-24(2,3)4)22-21(16-9-7-6-8-10-16)19(14-32(5,29)30)18-13-17(25)11-12-20(18)27-22;1-12(21)19-18(13-6-4-3-5-7-13)16(11-25(2,23)24)15-10-14(20)8-9-17(15)22-19/h3-10,13-14H,12H2,1-2H3,(H3,27,28,29,30);6-13,15H,14H2,1-5H3,(H,26,28);3-10,12H,11,21H2,1-2H3
InChIKeySDSNNRMISSRYBC-UHFFFAOYSA-N
MW1293.53 g/mol
LogP12.78
Rot. Bonds15

About 4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine

4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine (PubChem CID 160806258) has the molecular formula C67H67F3N10O8S3 and a molecular weight of 1293.53 g/mol. Its IUPAC name is 4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine.

Molecular Properties

Compound Name4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine
PubChem CID160806258
Molecular FormulaC67H67F3N10O8S3
Molecular Weight1293.53 g/mol
Exact Mass1292.43
IUPAC Name4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine
SMILESCC(N)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1.CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1.CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C24H21FN6O2S.C24H27FN2O4S.C19H19FN2O2S/c1-14(30-24-18(11-26)23(27)28-13-29-24)22-21(15-6-4-3-5-7-15)19(12-34(2,32)33)17-10-16(25)8-9-20(17)31-22;1-15(26-23(28)31-24(2,3)4)22-21(16-9-7-6-8-10-16)19(14-32(5,29)30)18-13-17(25)11-12-20(18)27-22;1-12(21)19-18(13-6-4-3-5-7-13)16(11-25(2,23)24)15-10-14(20)8-9-17(15)22-19/h3-10,13-14H,12H2,1-2H3,(H3,27,28,29,30);6-13,15H,14H2,1-5H3,(H,26,28);3-10,12H,11,21H2,1-2H3
InChIKeySDSNNRMISSRYBC-UHFFFAOYSA-N
XLogP12.78
TPSA293.06 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.53
LogP ≤ 512.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine with MolForge

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Related Compounds

4-amino-6-[[(1R)-1-[6-fluoro-4-(iodomethoxy)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 89007559
4-amino-6-[[(1S)-1-[6-fluoro-3-phenyl-4-(piperazin-1-ylmethyl)quinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118893390
4-amino-6-[[(1R)-1-(6-fluoro-4-phenylcinnolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 68907323
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid
CID 123500471
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-(propan-2-yloxymethyl)quinoline-4-carboxamide
CID 123417012
tert-butyl N-[(1S)-1-[4-(ethylcarbamoyl)-6-fluoro-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
CID 59634688
tert-butyl N-[1-[4-[cyclopropyl(methyl)carbamoyl]-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate
CID 68782951
tert-butyl N-[1-[6-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pyridin-2-ylquinolin-2-yl]ethanamine
CID 161450425
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide
CID 56591736
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide
CID 56592779
2-(1-aminoethyl)-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide
CID 67512152
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 67124310

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine?
The IUPAC name of 4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine (CID 160806258) is 4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine.
What is the SMILES notation for 4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine?
The canonical SMILES for 4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine is CC(N)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1.CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1.CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(CS(C)(=O)=O)c1-c1ccccc1.
What is the InChIKey of 4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine?
The InChIKey is SDSNNRMISSRYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2S.C24H27FN2O4S.C19H19FN2O2S/c1-14(30-24-18(11-26)23(27)28-13-29-24)22-21(15-6-4-3-5-7-15)19(12-34(2,32)33)17-10-16(25)8-9-20(17)31-22;1-15(26-23(28)31-24(2,3)4)22-21(16-9-7-6-8-10-16)19(14-32(5,29)30)18-13-17(25)11-12-20(18)27-22;1-12(21)19-18(13-6-4-3-5-7-13)16(11-25(2,23)24)15-10-14(20)8-9-17(15)22-19/h3-10,13-14H,12H2,1-2H3,(H3,27,28,29,30);6-13,15H,14H2,1-5H3,(H,26,28);3-10,12H,11,21H2,1-2H3.
What are the key properties of 4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine?
4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine has a molecular weight of 1293.53 g/mol, XLogP of 12.78, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile;tert-butyl N-[1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethyl]carbamate;1-[6-fluoro-4-(methylsulfonylmethyl)-3-phenylquinolin-2-yl]ethanamine is sourced from PubChem (CID 160806258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).