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

C20H17ClFN5O3 — CID 59354723

IUPAC4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)ccn1
InChIInChI=1S/C20H17ClFN5O3/c21-15-10-13(1-2-16(15)22)25-20-24-11-14(12-3-4-23-17(9-12)19(28)29)18(26-20)27-5-7-30-8-6-27/h1-4,9-11H,5-8H2,(H,28,29)(H,24,25,26)
InChIKeyPGJLQGRITJQBHK-UHFFFAOYSA-N
MW429.84 g/mol
LogP3.61
Rot. Bonds5

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

4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid (PubChem CID 59354723) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid
PubChem CID59354723
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)ccn1
InChIInChI=1S/C20H17ClFN5O3/c21-15-10-13(1-2-16(15)22)25-20-24-11-14(12-3-4-23-17(9-12)19(28)29)18(26-20)27-5-7-30-8-6-27/h1-4,9-11H,5-8H2,(H,28,29)(H,24,25,26)
InChIKeyPGJLQGRITJQBHK-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 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid (CID 59354723) is 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)ccn1.
What is the InChIKey of 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid?
The InChIKey is PGJLQGRITJQBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c21-15-10-13(1-2-16(15)22)25-20-24-11-14(12-3-4-23-17(9-12)19(28)29)18(26-20)27-5-7-30-8-6-27/h1-4,9-11H,5-8H2,(H,28,29)(H,24,25,26).
What are the key properties of 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid?
4-[2-(3-chloro-4-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 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59354723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).