2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid

C70H70F3N15O10 — CID 158142826

IUPAC2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)NCCO)c1-c1ccccn1.C[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1.C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)NCCO)c1-c1ccccn1
InChIInChI=1S/C24H21FN8O2.C24H27FN4O4.C22H22FN3O4/c1-13(32-23-16(11-26)22(27)30-12-31-23)21-20(18-4-2-3-7-28-18)19(24(35)29-8-9-34)15-10-14(25)5-6-17(15)33-21;1-14(28-23(32)33-24(2,3)4)21-20(18-7-5-6-10-26-18)19(22(31)27-11-12-30)16-13-15(25)8-9-17(16)29-21;1-12(25-21(29)30-22(2,3)4)19-18(16-7-5-6-10-24-16)17(20(27)28)14-11-13(23)8-9-15(14)26-19/h2-7,10,12-13,34H,8-9H2,1H3,(H,29,35)(H3,27,30,31,32);5-10,13-14,30H,11-12H2,1-4H3,(H,27,31)(H,28,32);5-12H,1-4H3,(H,25,29)(H,27,28)/t13-;14-;12-/m000/s1
InChIKeyFUDOLHHLYCOGKS-ZXNHFFHYSA-N
MW1338.42 g/mol
LogP11.04
Rot. Bonds17

About 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid (PubChem CID 158142826) has the molecular formula C70H70F3N15O10 and a molecular weight of 1338.42 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid
PubChem CID158142826
Molecular FormulaC70H70F3N15O10
Molecular Weight1338.42 g/mol
Exact Mass1337.54
IUPAC Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)NCCO)c1-c1ccccn1.C[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1.C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)NCCO)c1-c1ccccn1
InChIInChI=1S/C24H21FN8O2.C24H27FN4O4.C22H22FN3O4/c1-13(32-23-16(11-26)22(27)30-12-31-23)21-20(18-4-2-3-7-28-18)19(24(35)29-8-9-34)15-10-14(25)5-6-17(15)33-21;1-14(28-23(32)33-24(2,3)4)21-20(18-7-5-6-10-26-18)19(22(31)27-11-12-30)16-13-15(25)8-9-17(16)29-21;1-12(25-21(29)30-22(2,3)4)19-18(16-7-5-6-10-24-16)17(20(27)28)14-11-13(23)8-9-15(14)26-19/h2-7,10,12-13,34H,8-9H2,1H3,(H,29,35)(H3,27,30,31,32);5-10,13-14,30H,11-12H2,1-4H3,(H,27,31)(H,28,32);5-12H,1-4H3,(H,25,29)(H,27,28)/t13-;14-;12-/m000/s1
InChIKeyFUDOLHHLYCOGKS-ZXNHFFHYSA-N
XLogP11.04
TPSA377.58 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001338.42
LogP ≤ 511.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid with MolForge

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Related Compounds

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-phenylquinoline-4-carboxylic acid
CID 49872347
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
Methyl 2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxylate
CID 59634713
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
8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[6-(pentan-3-ylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158075632
Tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;methyl 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 158076676
8-[(2S)-1-[[6-(6-ethyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;8-[(2S)-1-[[6-[6-(1-hydroxyethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 158130557
5-Anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-anilino-3-(4-morpholin-4-ylbutyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-anilino-3-(propylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 158420218
5-Anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-anilino-3-(4-morpholin-4-ylbutyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-anilino-3-(propylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 159681720

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid (CID 158142826) is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)NCCO)c1-c1ccccn1.C[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1.C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)NCCO)c1-c1ccccn1.
What is the InChIKey of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
The InChIKey is FUDOLHHLYCOGKS-ZXNHFFHYSA-N. The full InChI is InChI=1S/C24H21FN8O2.C24H27FN4O4.C22H22FN3O4/c1-13(32-23-16(11-26)22(27)30-12-31-23)21-20(18-4-2-3-7-28-18)19(24(35)29-8-9-34)15-10-14(25)5-6-17(15)33-21;1-14(28-23(32)33-24(2,3)4)21-20(18-7-5-6-10-26-18)19(22(31)27-11-12-30)16-13-15(25)8-9-17(16)29-21;1-12(25-21(29)30-22(2,3)4)19-18(16-7-5-6-10-24-16)17(20(27)28)14-11-13(23)8-9-15(14)26-19/h2-7,10,12-13,34H,8-9H2,1H3,(H,29,35)(H3,27,30,31,32);5-10,13-14,30H,11-12H2,1-4H3,(H,27,31)(H,28,32);5-12H,1-4H3,(H,25,29)(H,27,28)/t13-;14-;12-/m000/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid?
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid has a molecular weight of 1338.42 g/mol, XLogP of 11.04, 17 rotatable bonds, 9 hydrogen bond donors, and 20 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-(2-hydroxyethyl)-3-pyridin-2-ylquinoline-4-carboxamide;tert-butyl N-[(1S)-1-[6-fluoro-4-(2-hydroxyethylcarbamoyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate;6-fluoro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridin-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 158142826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).