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

C21H17ClN6O3 — CID 59353749

IUPAC5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESN#Cc1cc(Cl)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(N3CCOCC3)n2)c1
InChIInChI=1S/C21H17ClN6O3/c22-16-5-13(9-23)6-17(8-16)26-21-25-12-18(14-7-15(20(29)30)11-24-10-14)19(27-21)28-1-3-31-4-2-28/h5-8,10-12H,1-4H2,(H,29,30)(H,25,26,27)
InChIKeyXKTFOLWVNKIJOM-UHFFFAOYSA-N
MW436.86 g/mol
LogP3.34
Rot. Bonds5

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

5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353749) has the molecular formula C21H17ClN6O3 and a molecular weight of 436.86 g/mol. Its IUPAC name is 5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353749
Molecular FormulaC21H17ClN6O3
Molecular Weight436.86 g/mol
Exact Mass436.11
IUPAC Name5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESN#Cc1cc(Cl)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(N3CCOCC3)n2)c1
InChIInChI=1S/C21H17ClN6O3/c22-16-5-13(9-23)6-17(8-16)26-21-25-12-18(14-7-15(20(29)30)11-24-10-14)19(27-21)28-1-3-31-4-2-28/h5-8,10-12H,1-4H2,(H,29,30)(H,25,26,27)
InChIKeyXKTFOLWVNKIJOM-UHFFFAOYSA-N
XLogP3.34
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-(2-anilino-4-morpholin-4-ylpyrimidin-5-yl)pyridine-3-carboxylic acid;ethane
CID 91285437
5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353416
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 68646561
3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68641737
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274098
5-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353282
5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354582
ethyl 5-[2-(3-cyano-5-methylanilino)-4-pyrrol-1-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 68618277
5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 68647409
3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646465
5-bromo-N-(4-fluoro-3-nitrophenyl)-4-morpholin-4-ylpyrimidin-2-amine;ethyl 5-[2-(4-fluoro-3-nitroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 159800455

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353749) is 5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid is N#Cc1cc(Cl)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(N3CCOCC3)n2)c1.
What is the InChIKey of 5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is XKTFOLWVNKIJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O3/c22-16-5-13(9-23)6-17(8-16)26-21-25-12-18(14-7-15(20(29)30)11-24-10-14)19(27-21)28-1-3-31-4-2-28/h5-8,10-12H,1-4H2,(H,29,30)(H,25,26,27).
What are the key properties of 5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 436.86 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).