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

C41H36Cl2F2N10O6 — CID 157410103

IUPAC4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)ccn1.O=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)ccn1
InChIInChI=1S/C21H19ClFN5O3.C20H17ClFN5O3/c1-30-20(29)18-10-13(4-5-24-18)15-12-25-21(26-14-2-3-17(23)16(22)11-14)27-19(15)28-6-8-31-9-7-28;21-15-10-13(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/h2-5,10-12H,6-9H2,1H3,(H,25,26,27);1-4,9-11H,5-8H2,(H,28,29)(H,24,25,26)
InChIKeyBOEHHGNCAYHDJJ-UHFFFAOYSA-N
MW873.71 g/mol
LogP7.31
Rot. Bonds10

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

4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate (PubChem CID 157410103) has the molecular formula C41H36Cl2F2N10O6 and a molecular weight of 873.71 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate
PubChem CID157410103
Molecular FormulaC41H36Cl2F2N10O6
Molecular Weight873.71 g/mol
Exact Mass872.22
IUPAC Name4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)ccn1.O=C(O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)ccn1
InChIInChI=1S/C21H19ClFN5O3.C20H17ClFN5O3/c1-30-20(29)18-10-13(4-5-24-18)15-12-25-21(26-14-2-3-17(23)16(22)11-14)27-19(15)28-6-8-31-9-7-28;21-15-10-13(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/h2-5,10-12H,6-9H2,1H3,(H,25,26,27);1-4,9-11H,5-8H2,(H,28,29)(H,24,25,26)
InChIKeyBOEHHGNCAYHDJJ-UHFFFAOYSA-N
XLogP7.31
TPSA189.94 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.71
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate with MolForge

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Related Compounds

Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274098
5-Chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645507
5-Chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645822
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-(hydroxymethyl)morpholin-4-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353271
Ethyl 6-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate
CID 59353375
6-[2-(3-Chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid
CID 59353565
5-[2-(3-Chloro-4-fluoroanilino)-4-(3-morpholin-4-ylpropylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353599
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353642
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353715
5-[2-(3-Chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353874
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354002

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;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
The IUPAC name of 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate (CID 157410103) is 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
The canonical SMILES for 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)ccn1.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;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
The InChIKey is BOEHHGNCAYHDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O3.C20H17ClFN5O3/c1-30-20(29)18-10-13(4-5-24-18)15-12-25-21(26-14-2-3-17(23)16(22)11-14)27-19(15)28-6-8-31-9-7-28;21-15-10-13(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/h2-5,10-12H,6-9H2,1H3,(H,25,26,27);1-4,9-11H,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;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate?
4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylic acid;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate has a molecular weight of 873.71 g/mol, XLogP of 7.31, 10 rotatable bonds, 3 hydrogen bond donors, and 15 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;methyl 4-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 157410103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).