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

C24H26ClFN6O3 — CID 59353759

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCN2CCOCC2)c1
InChIInChI=1S/C24H26ClFN6O3/c1-2-35-23(33)17-11-16(13-27-14-17)19-15-29-24(30-18-3-4-21(26)20(25)12-18)31-22(19)28-5-6-32-7-9-34-10-8-32/h3-4,11-15H,2,5-10H2,1H3,(H2,28,29,30,31)
InChIKeyMWHINVNPNURKDC-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.00
Rot. Bonds9

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

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353759) has the molecular formula C24H26ClFN6O3 and a molecular weight of 500.96 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353759
Molecular FormulaC24H26ClFN6O3
Molecular Weight500.96 g/mol
Exact Mass500.17
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCN2CCOCC2)c1
InChIInChI=1S/C24H26ClFN6O3/c1-2-35-23(33)17-11-16(13-27-14-17)19-15-29-24(30-18-3-4-21(26)20(25)12-18)31-22(19)28-5-6-32-7-9-34-10-8-32/h3-4,11-15H,2,5-10H2,1H3,(H2,28,29,30,31)
InChIKeyMWHINVNPNURKDC-UHFFFAOYSA-N
XLogP4.00
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-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
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
Ethyl 5-chloro-6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751851
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998
Ethyl 6-[4-(anilinocarbonyl)piperazin-1-yl]-5-chloronicotinate
CID 54586076
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 5-chloro-6-(4-{[(4-fluorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751708
Ethyl 5-chloro-6-(4-{[(2-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751999
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
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
Isopropyl 2-[4-(3-chlorophenyl)piperazino]nicotinate
CID 3783311
Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-7-methyl-1,8-naphthyridine-3-carboxylate
CID 19258404

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353759) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCN2CCOCC2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is MWHINVNPNURKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O3/c1-2-35-23(33)17-11-16(13-27-14-17)19-15-29-24(30-18-3-4-21(26)20(25)12-18)31-22(19)28-5-6-32-7-9-34-10-8-32/h3-4,11-15H,2,5-10H2,1H3,(H2,28,29,30,31).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 500.96 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).