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

C77H77F3N12O8 — CID 157442854

IUPAC2-[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
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)NCC2CC2)c1-c1ccccc1.CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1.CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)NCC2CC2)c1-c1ccccc1
InChIInChI=1S/C27H24FN7O.C27H30FN3O3.C23H23FN2O4/c1-15(34-26-20(12-29)25(30)32-14-33-26)24-22(17-5-3-2-4-6-17)23(27(36)31-13-16-7-8-16)19-11-18(28)9-10-21(19)35-24;1-16(30-26(33)34-27(2,3)4)24-22(18-8-6-5-7-9-18)23(25(32)29-15-17-10-11-17)20-14-19(28)12-13-21(20)31-24;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/h2-6,9-11,14-16H,7-8,13H2,1H3,(H,31,36)(H3,30,32,33,34);5-9,12-14,16-17H,10-11,15H2,1-4H3,(H,29,32)(H,30,33);5-13H,1-4H3,(H,25,29)(H,27,28)
InChIKeyBRWJHZNKMASVTA-UHFFFAOYSA-N
MW1355.53 g/mol
LogP15.69
Rot. Bonds17

About 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

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 (PubChem CID 157442854) has the molecular formula C77H77F3N12O8 and a molecular weight of 1355.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157442854
Molecular FormulaC77H77F3N12O8
Molecular Weight1355.53 g/mol
Exact Mass1354.59
IUPAC Name2-[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
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)NCC2CC2)c1-c1ccccc1.CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1.CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)NCC2CC2)c1-c1ccccc1
InChIInChI=1S/C27H24FN7O.C27H30FN3O3.C23H23FN2O4/c1-15(34-26-20(12-29)25(30)32-14-33-26)24-22(17-5-3-2-4-6-17)23(27(36)31-13-16-7-8-16)19-11-18(28)9-10-21(19)35-24;1-16(30-26(33)34-27(2,3)4)24-22(18-8-6-5-7-9-18)23(25(32)29-15-17-10-11-17)20-14-19(28)12-13-21(20)31-24;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/h2-6,9-11,14-16H,7-8,13H2,1H3,(H,31,36)(H3,30,32,33,34);5-9,12-14,16-17H,10-11,15H2,1-4H3,(H,29,32)(H,30,33);5-13H,1-4H3,(H,25,29)(H,27,28)
InChIKeyBRWJHZNKMASVTA-UHFFFAOYSA-N
XLogP15.69
TPSA298.45 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001355.53
LogP ≤ 515.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 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 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-[(5,6-Diaminopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid
CID 70828189
2-[1-[(6-Amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-5-methyl-3-phenylquinoline-4-carboxylic acid
CID 118893391
1-[3-(Cyclopropylmethyl)-5-(3,5-difluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[3-(cyclopropylmethyl)-5-(3-fluoroanilino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[(5-cyclopropyl-3-pyridinyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]benzo[c][2,6]naphthyridine-8-carboxylic acid;5-(3-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 157871894
bis(3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid);bis(propan-2-yl N-[3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]carbamate)
CID 157917548
3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;propan-2-yl N-[3-(cyclopropylamino)-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinolin-8-yl]carbamate
CID 160227551

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)NCC2CC2)c1-c1ccccc1.CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccc1.CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)NCC2CC2)c1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is BRWJHZNKMASVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O.C27H30FN3O3.C23H23FN2O4/c1-15(34-26-20(12-29)25(30)32-14-33-26)24-22(17-5-3-2-4-6-17)23(27(36)31-13-16-7-8-16)19-11-18(28)9-10-21(19)35-24;1-16(30-26(33)34-27(2,3)4)24-22(18-8-6-5-7-9-18)23(25(32)29-15-17-10-11-17)20-14-19(28)12-13-21(20)31-24;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/h2-6,9-11,14-16H,7-8,13H2,1H3,(H,31,36)(H3,30,32,33,34);5-9,12-14,16-17H,10-11,15H2,1-4H3,(H,29,32)(H,30,33);5-13H,1-4H3,(H,25,29)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 1355.53 g/mol, XLogP of 15.69, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157442854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).