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

C34H32F2N8O6 — CID 157415185

IUPAC2-[(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
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2c(F)cccc2cc1C(=O)O.C[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)O
InChIInChI=1S/C17H13FN6O2.C17H19FN2O4/c1-8(23-16-11(6-19)15(20)21-7-22-16)13-10(17(25)26)5-9-3-2-4-12(18)14(9)24-13;1-9(19-16(23)24-17(2,3)4)13-11(15(21)22)8-10-6-5-7-12(18)14(10)20-13/h2-5,7-8H,1H3,(H,25,26)(H3,20,21,22,23);5-9H,1-4H3,(H,19,23)(H,21,22)/t8-;9-/m00/s1
InChIKeyBOTIRBUOKHEFDH-SGZVIHCFSA-N
MW686.68 g/mol
LogP6.15
Rot. Bonds7

About 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

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 (PubChem CID 157415185) has the molecular formula C34H32F2N8O6 and a molecular weight of 686.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID157415185
Molecular FormulaC34H32F2N8O6
Molecular Weight686.68 g/mol
Exact Mass686.24
IUPAC Name2-[(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
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2c(F)cccc2cc1C(=O)O.C[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)O
InChIInChI=1S/C17H13FN6O2.C17H19FN2O4/c1-8(23-16-11(6-19)15(20)21-7-22-16)13-10(17(25)26)5-9-3-2-4-12(18)14(9)24-13;1-9(19-16(23)24-17(2,3)4)13-11(15(21)22)8-10-6-5-7-12(18)14(10)20-13/h2-5,7-8H,1H3,(H,25,26)(H3,20,21,22,23);5-9H,1-4H3,(H,19,23)(H,21,22)/t8-;9-/m00/s1
InChIKeyBOTIRBUOKHEFDH-SGZVIHCFSA-N
XLogP6.15
TPSA226.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.68
LogP ≤ 56.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

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
Methyl 2-(1-(6-amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carboxylate
CID 59634713
4-[1-[3-[[6-(Trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]ethylamino]quinazoline-8-carboxylic acid
CID 66763704
2-[1-[(6-Amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid
CID 67124173
2-[2-[(6-Amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoroquinoline-3-carboxylic acid
CID 67124174
2-[1-[(6-Amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoroquinoline-3-carboxylic acid
CID 67124205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)OC(C)(C)C)c1nc2c(F)cccc2cc1C(=O)O.C[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2cc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is BOTIRBUOKHEFDH-SGZVIHCFSA-N. The full InChI is InChI=1S/C17H13FN6O2.C17H19FN2O4/c1-8(23-16-11(6-19)15(20)21-7-22-16)13-10(17(25)26)5-9-3-2-4-12(18)14(9)24-13;1-9(19-16(23)24-17(2,3)4)13-11(15(21)22)8-10-6-5-7-12(18)14(10)20-13/h2-5,7-8H,1H3,(H,25,26)(H3,20,21,22,23);5-9H,1-4H3,(H,19,23)(H,21,22)/t8-;9-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 686.68 g/mol, XLogP of 6.15, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157415185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).