3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid

C22H19FN6O2 — CID 118982690

IUPAC3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid
SMILESCc1ncc(-c2cc(NC[C@@H](C)c3cccc4c(C(=O)O)c(F)cnc34)ncn2)cn1
InChIInChI=1S/C22H19FN6O2/c1-12(15-4-3-5-16-20(22(30)31)17(23)10-27-21(15)16)7-26-19-6-18(28-11-29-19)14-8-24-13(2)25-9-14/h3-6,8-12H,7H2,1-2H3,(H,30,31)(H,26,28,29)/t12-/m1/s1
InChIKeyYYIJKKPZZDZFFY-GFCCVEGCSA-N
MW418.43 g/mol
LogP3.84
Rot. Bonds6

About 3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid

3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid (PubChem CID 118982690) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid
PubChem CID118982690
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid
SMILESCc1ncc(-c2cc(NC[C@@H](C)c3cccc4c(C(=O)O)c(F)cnc34)ncn2)cn1
InChIInChI=1S/C22H19FN6O2/c1-12(15-4-3-5-16-20(22(30)31)17(23)10-27-21(15)16)7-26-19-6-18(28-11-29-19)14-8-24-13(2)25-9-14/h3-6,8-12H,7H2,1-2H3,(H,30,31)(H,26,28,29)/t12-/m1/s1
InChIKeyYYIJKKPZZDZFFY-GFCCVEGCSA-N
XLogP3.84
TPSA113.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid?
The IUPAC name of 3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid (CID 118982690) is 3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid is Cc1ncc(-c2cc(NC[C@@H](C)c3cccc4c(C(=O)O)c(F)cnc34)ncn2)cn1.
What is the InChIKey of 3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid?
The InChIKey is YYIJKKPZZDZFFY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19FN6O2/c1-12(15-4-3-5-16-20(22(30)31)17(23)10-27-21(15)16)7-26-19-6-18(28-11-29-19)14-8-24-13(2)25-9-14/h3-6,8-12H,7H2,1-2H3,(H,30,31)(H,26,28,29)/t12-/m1/s1.
What are the key properties of 3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid?
3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid has a molecular weight of 418.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-[(2S)-1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 118982690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).