6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid

C20H17ClFN5O3 — CID 59353565

IUPAC6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2N2CCOCC2)n1
InChIInChI=1S/C20H17ClFN5O3/c21-12-8-13(22)10-14(9-12)24-20-23-11-15(16-2-1-3-17(25-16)19(28)29)18(26-20)27-4-6-30-7-5-27/h1-3,8-11H,4-7H2,(H,28,29)(H,23,24,26)
InChIKeyUOXYSGDBZIJYJK-UHFFFAOYSA-N
MW429.84 g/mol
LogP3.61
Rot. Bonds5

About 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid

6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid (PubChem CID 59353565) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid
PubChem CID59353565
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2N2CCOCC2)n1
InChIInChI=1S/C20H17ClFN5O3/c21-12-8-13(22)10-14(9-12)24-20-23-11-15(16-2-1-3-17(25-16)19(28)29)18(26-20)27-4-6-30-7-5-27/h1-3,8-11H,4-7H2,(H,28,29)(H,23,24,26)
InChIKeyUOXYSGDBZIJYJK-UHFFFAOYSA-N
XLogP3.61
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid (CID 59353565) is 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2cnc(Nc3cc(F)cc(Cl)c3)nc2N2CCOCC2)n1.
What is the InChIKey of 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid?
The InChIKey is UOXYSGDBZIJYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c21-12-8-13(22)10-14(9-12)24-20-23-11-15(16-2-1-3-17(25-16)19(28)29)18(26-20)27-4-6-30-7-5-27/h1-3,8-11H,4-7H2,(H,28,29)(H,23,24,26).
What are the key properties of 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid?
6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid has a molecular weight of 429.84 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59353565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).