8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid

C20H19F2N5O4S — CID 164570492

IUPAC8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c4nccc(C(=O)O)c4c3)n2)CC1
InChIInChI=1S/C20H19F2N5O4S/c1-32(30,31)27-6-3-12(4-7-27)25-20-24-10-16(22)17(26-20)11-8-14-13(19(28)29)2-5-23-18(14)15(21)9-11/h2,5,8-10,12H,3-4,6-7H2,1H3,(H,28,29)(H,24,25,26)
InChIKeySPYVWGCYLJHWKW-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.50
Rot. Bonds5

About 8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid

8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid (PubChem CID 164570492) has the molecular formula C20H19F2N5O4S and a molecular weight of 463.47 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid
PubChem CID164570492
Molecular FormulaC20H19F2N5O4S
Molecular Weight463.47 g/mol
Exact Mass463.11
IUPAC Name8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c4nccc(C(=O)O)c4c3)n2)CC1
InChIInChI=1S/C20H19F2N5O4S/c1-32(30,31)27-6-3-12(4-7-27)25-20-24-10-16(22)17(26-20)11-8-14-13(19(28)29)2-5-23-18(14)15(21)9-11/h2,5,8-10,12H,3-4,6-7H2,1H3,(H,28,29)(H,24,25,26)
InChIKeySPYVWGCYLJHWKW-UHFFFAOYSA-N
XLogP2.50
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175753471
4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-fluoropyrimidin-2-amine
CID 164570396
4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617204
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one
CID 171483362
5-fluoro-4-(8-fluoroquinolin-6-yl)-N-(1-methylsulfonylazetidin-3-yl)pyrimidin-2-amine
CID 164570419
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483365
2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol
CID 164570350
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
5-fluoro-4-[8-fluoro-4-(nitrosomethyl)quinolin-6-yl]-N-piperidin-4-ylpyrimidin-2-amine
CID 164570334
2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol
CID 167193631
4-(5-fluoro-6-propan-2-yloxy-3-pyridinyl)-5-methoxy-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617205
3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 167193437

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid?
The IUPAC name of 8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid (CID 164570492) is 8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid is CS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3cc(F)c4nccc(C(=O)O)c4c3)n2)CC1.
What is the InChIKey of 8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid?
The InChIKey is SPYVWGCYLJHWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O4S/c1-32(30,31)27-6-3-12(4-7-27)25-20-24-10-16(22)17(26-20)11-8-14-13(19(28)29)2-5-23-18(14)15(21)9-11/h2,5,8-10,12H,3-4,6-7H2,1H3,(H,28,29)(H,24,25,26).
What are the key properties of 8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid?
8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid has a molecular weight of 463.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 164570492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).