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

C25H22ClFN6O2 — CID 59353535

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2ccncc2)c1
InChIInChI=1S/C25H22ClFN6O2/c1-2-35-24(34)18-11-17(13-29-14-18)20-15-31-25(32-19-3-4-22(27)21(26)12-19)33-23(20)30-10-7-16-5-8-28-9-6-16/h3-6,8-9,11-15H,2,7,10H2,1H3,(H2,30,31,32,33)
InChIKeyJJHAJBDDHYWTEG-UHFFFAOYSA-N
MW492.94 g/mol
LogP5.30
Rot. Bonds9

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

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353535) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353535
Molecular FormulaC25H22ClFN6O2
Molecular Weight492.94 g/mol
Exact Mass492.15
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2ccncc2)c1
InChIInChI=1S/C25H22ClFN6O2/c1-2-35-24(34)18-11-17(13-29-14-18)20-15-31-25(32-19-3-4-22(27)21(26)12-19)33-23(20)30-10-7-16-5-8-28-9-6-16/h3-6,8-9,11-15H,2,7,10H2,1H3,(H2,30,31,32,33)
InChIKeyJJHAJBDDHYWTEG-UHFFFAOYSA-N
XLogP5.30
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.94
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353535) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCc2ccncc2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is JJHAJBDDHYWTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O2/c1-2-35-24(34)18-11-17(13-29-14-18)20-15-31-25(32-19-3-4-22(27)21(26)12-19)33-23(20)30-10-7-16-5-8-28-9-6-16/h3-6,8-9,11-15H,2,7,10H2,1H3,(H2,30,31,32,33).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 492.94 g/mol, XLogP of 5.30, 9 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-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).