5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid

C23H18ClFN6O2 — CID 59354263

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cccnc2)c1
InChIInChI=1S/C23H18ClFN6O2/c24-19-9-17(3-4-20(19)25)30-23-29-13-18(15-8-16(22(32)33)12-27-11-15)21(31-23)28-7-5-14-2-1-6-26-10-14/h1-4,6,8-13H,5,7H2,(H,32,33)(H2,28,29,30,31)
InChIKeyHPDWVVBDZBQMEL-UHFFFAOYSA-N
MW464.89 g/mol
LogP4.82
Rot. Bonds8

About 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354263) has the molecular formula C23H18ClFN6O2 and a molecular weight of 464.89 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59354263
Molecular FormulaC23H18ClFN6O2
Molecular Weight464.89 g/mol
Exact Mass464.12
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cccnc2)c1
InChIInChI=1S/C23H18ClFN6O2/c24-19-9-17(3-4-20(19)25)30-23-29-13-18(15-8-16(22(32)33)12-27-11-15)21(31-23)28-7-5-14-2-1-6-26-10-14/h1-4,6,8-13H,5,7H2,(H,32,33)(H2,28,29,30,31)
InChIKeyHPDWVVBDZBQMEL-UHFFFAOYSA-N
XLogP4.82
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
Lysine clonixinate
CID 3080836
Bisanilinopyrimidine, 6c
CID 70702135
5-chloro-6-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52942548
Bisanilinopyrimidine, 6o
CID 70702143
4-[(4-Anilino-5-pyridin-4-ylpyrimidin-2-yl)amino]benzoic acid
CID 44448395
5-chloro-6-(2-isopropyl-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52941261
Methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
CID 58972807
6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylic acid
CID 90233106
Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258404
6-Methyl-2'-[(2-methylpyrimidin-4-yl)amino]-3,4'-bipyridine-5-carboxylic acid
CID 118237908
2-Chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methylpyridine-3-carboxylic acid
CID 118237971

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354263) is 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2cccnc2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is HPDWVVBDZBQMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O2/c24-19-9-17(3-4-20(19)25)30-23-29-13-18(15-8-16(22(32)33)12-27-11-15)21(31-23)28-7-5-14-2-1-6-26-10-14/h1-4,6,8-13H,5,7H2,(H,32,33)(H2,28,29,30,31).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 464.89 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-3-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).