2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid

C96H110F3N15O15 — CID 159029077

IUPAC2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1.CNC(=O)c1c(-c2ccccc2)c(C(C)NC(=O)OC(C)(C)C)nc2ccc(F)cc12.CNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12.CON(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C.C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1ccccc1
InChIInChI=1S/C24H20FN7O.C24H26FN3O3.C23H23FN2O4.C15H21NO3.C10H20N2O4/c1-13(31-23-17(11-26)22(27)29-12-30-23)21-19(14-6-4-3-5-7-14)20(24(33)28-2)16-10-15(25)8-9-18(16)32-21;1-14(27-23(30)31-24(2,3)4)21-19(15-9-7-6-8-10-15)20(22(29)26-5)17-13-16(25)11-12-18(17)28-21;1-13(25-22(29)30-23(2,3)4)20-18(14-8-6-5-7-9-14)19(21(27)28)16-12-15(24)10-11-17(16)26-20;1-11(16-14(18)19-15(2,3)4)13(17)10-12-8-6-5-7-9-12;1-7(8(13)12(5)15-6)11-9(14)16-10(2,3)4/h3-10,12-13H,1-2H3,(H,28,33)(H3,27,29,30,31);6-14H,1-5H3,(H,26,29)(H,27,30);5-13H,1-4H3,(H,25,29)(H,27,28);5-9,11H,10H2,1-4H3,(H,16,18);7H,1-6H3,(H,11,14)/t13-;;;11-;7-/m0..00/s1
InChIKeyJUQMMIJDUSXYLK-VWJZZZECSA-N
MW1771.02 g/mol
LogP17.76
Rot. Bonds20

About 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid (PubChem CID 159029077) has the molecular formula C96H110F3N15O15 and a molecular weight of 1771.02 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid
PubChem CID159029077
Molecular FormulaC96H110F3N15O15
Molecular Weight1771.02 g/mol
Exact Mass1769.83
IUPAC Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1.CNC(=O)c1c(-c2ccccc2)c(C(C)NC(=O)OC(C)(C)C)nc2ccc(F)cc12.CNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12.CON(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C.C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1ccccc1
InChIInChI=1S/C24H20FN7O.C24H26FN3O3.C23H23FN2O4.C15H21NO3.C10H20N2O4/c1-13(31-23-17(11-26)22(27)29-12-30-23)21-19(14-6-4-3-5-7-14)20(24(33)28-2)16-10-15(25)8-9-18(16)32-21;1-14(27-23(30)31-24(2,3)4)21-19(15-9-7-6-8-10-15)20(22(29)26-5)17-13-16(25)11-12-18(17)28-21;1-13(25-22(29)30-23(2,3)4)20-18(14-8-6-5-7-9-14)19(21(27)28)16-12-15(24)10-11-17(16)26-20;1-11(16-14(18)19-15(2,3)4)13(17)10-12-8-6-5-7-9-12;1-7(8(13)12(5)15-6)11-9(14)16-10(2,3)4/h3-10,12-13H,1-2H3,(H,28,33)(H3,27,29,30,31);6-14H,1-5H3,(H,26,29)(H,27,30);5-13H,1-4H3,(H,25,29)(H,27,28);5-9,11H,10H2,1-4H3,(H,16,18);7H,1-6H3,(H,11,14)/t13-;;;11-;7-/m0..00/s1
InChIKeyJUQMMIJDUSXYLK-VWJZZZECSA-N
XLogP17.76
TPSA421.72 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001771.02
LogP ≤ 517.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid with MolForge

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Related Compounds

Methyl 2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-phenylquinoline-4-carboxylate
CID 49872346
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
CID 49872347
2-[(1S)-1-[(6-amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
CID 49872348
2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxylic acid
CID 49873331
(S)-2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxylic acid
CID 59634565
2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-phenylquinoline-4-carboxylic acid
CID 59634598
2-[1-[(6-Amino-5-carbamoylpyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
CID 59634685
2-[1-[(6-Amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid
CID 118893391
2-(2-Amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
CID 157218882
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenyl-N-propan-2-ylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-3-phenyl-4-(propan-2-ylcarbamoyl)quinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid
CID 157300368
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid;8-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinoline-3-carboxylic acid
CID 157415185
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-(cyclopropylmethyl)-6-fluoro-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid
CID 157442854

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid (CID 159029077) is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid is CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1.CNC(=O)c1c(-c2ccccc2)c(C(C)NC(=O)OC(C)(C)C)nc2ccc(F)cc12.CNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12.CON(C)C(=O)[C@H](C)NC(=O)OC(C)(C)C.C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1ccccc1.
What is the InChIKey of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid?
The InChIKey is JUQMMIJDUSXYLK-VWJZZZECSA-N. The full InChI is InChI=1S/C24H20FN7O.C24H26FN3O3.C23H23FN2O4.C15H21NO3.C10H20N2O4/c1-13(31-23-17(11-26)22(27)29-12-30-23)21-19(14-6-4-3-5-7-14)20(24(33)28-2)16-10-15(25)8-9-18(16)32-21;1-14(27-23(30)31-24(2,3)4)21-19(15-9-7-6-8-10-15)20(22(29)26-5)17-13-16(25)11-12-18(17)28-21;1-13(25-22(29)30-23(2,3)4)20-18(14-8-6-5-7-9-14)19(21(27)28)16-12-15(24)10-11-17(16)26-20;1-11(16-14(18)19-15(2,3)4)13(17)10-12-8-6-5-7-9-12;1-7(8(13)12(5)15-6)11-9(14)16-10(2,3)4/h3-10,12-13H,1-2H3,(H,28,33)(H3,27,29,30,31);6-14H,1-5H3,(H,26,29)(H,27,30);5-13H,1-4H3,(H,25,29)(H,27,28);5-9,11H,10H2,1-4H3,(H,16,18);7H,1-6H3,(H,11,14)/t13-;;;11-;7-/m0..00/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid?
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid has a molecular weight of 1771.02 g/mol, XLogP of 17.76, 20 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide;tert-butyl N-[1-[6-fluoro-4-(methylcarbamoyl)-3-phenylquinolin-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-oxo-4-phenylbutan-2-yl]carbamate;6-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 159029077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).