5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid

C20H17BrFN5O3 — CID 59353416

IUPAC5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Br)c3)nc2N2CCOCC2)c1
InChIInChI=1S/C20H17BrFN5O3/c21-16-8-14(1-2-17(16)22)25-20-24-11-15(12-7-13(19(28)29)10-23-9-12)18(26-20)27-3-5-30-6-4-27/h1-2,7-11H,3-6H2,(H,28,29)(H,24,25,26)
InChIKeyKVIGGUBMLFYHLZ-UHFFFAOYSA-N
MW474.29 g/mol
LogP3.72
Rot. Bonds5

About 5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353416) has the molecular formula C20H17BrFN5O3 and a molecular weight of 474.29 g/mol. Its IUPAC name is 5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353416
Molecular FormulaC20H17BrFN5O3
Molecular Weight474.29 g/mol
Exact Mass473.05
IUPAC Name5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Br)c3)nc2N2CCOCC2)c1
InChIInChI=1S/C20H17BrFN5O3/c21-16-8-14(1-2-17(16)22)25-20-24-11-15(12-7-13(19(28)29)10-23-9-12)18(26-20)27-3-5-30-6-4-27/h1-2,7-11H,3-6H2,(H,28,29)(H,24,25,26)
InChIKeyKVIGGUBMLFYHLZ-UHFFFAOYSA-N
XLogP3.72
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353416) is 5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Br)c3)nc2N2CCOCC2)c1.
What is the InChIKey of 5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is KVIGGUBMLFYHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN5O3/c21-16-8-14(1-2-17(16)22)25-20-24-11-15(12-7-13(19(28)29)10-23-9-12)18(26-20)27-3-5-30-6-4-27/h1-2,7-11H,3-6H2,(H,28,29)(H,24,25,26).
What are the key properties of 5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 474.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).