ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate

C24H20ClFN6O2 — CID 59353998

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cccnc2)c1
InChIInChI=1S/C24H20ClFN6O2/c1-2-34-23(33)17-8-16(12-28-13-17)19-14-30-24(31-18-5-6-21(26)20(25)9-18)32-22(19)29-11-15-4-3-7-27-10-15/h3-10,12-14H,2,11H2,1H3,(H2,29,30,31,32)
InChIKeyXAHOTWJBZXUJHO-UHFFFAOYSA-N
MW478.92 g/mol
LogP5.26
Rot. Bonds8

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353998) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353998
Molecular FormulaC24H20ClFN6O2
Molecular Weight478.92 g/mol
Exact Mass478.13
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cccnc2)c1
InChIInChI=1S/C24H20ClFN6O2/c1-2-34-23(33)17-8-16(12-28-13-17)19-14-30-24(31-18-5-6-21(26)20(25)9-18)32-22(19)29-11-15-4-3-7-27-10-15/h3-10,12-14H,2,11H2,1H3,(H2,29,30,31,32)
InChIKeyXAHOTWJBZXUJHO-UHFFFAOYSA-N
XLogP5.26
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.92
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
methyl 5-chloro-6-(2-morpholino-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinate
CID 52948674
Ethyl 2-[3-[(7-chloro-4-quinolyl)amino]propylamino]-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 60145027
Ethyl 2-[4-[(7-chloro-4-quinolyl)amino]butylamino]-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 60145028
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
(S)-methyl 6-((4-amino-6-(1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethylamino)pyrimidin-5-yl)ethynyl)nicotinate
CID 76286376
propan-2-yl 6-[2-[4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxylate
CID 90232374
Synthesis of 4-[[2-amino-6-(5-chloro-2-fluoro-phenyl)-3-isopropenyl-4-pyridyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 118211146
Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258404
Ethyl 5-chloro-6-(4-{[(3,4-difluorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54583974
Ethyl 2-[4-[(7-chloro-4-quinolyl)amino]butylamino]-4-(4-fluorophenyl)-6-methyl-pyrimidine-5-carboxylate
CID 72204307
Ethyl 6-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]pyridine-3-carboxylate
CID 137653378

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353998) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cccnc2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is XAHOTWJBZXUJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c1-2-34-23(33)17-8-16(12-28-13-17)19-14-30-24(31-18-5-6-21(26)20(25)9-18)32-22(19)29-11-15-4-3-7-27-10-15/h3-10,12-14H,2,11H2,1H3,(H2,29,30,31,32).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 478.92 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).