ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate

C25H26ClFN6O3 — CID 45274087

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN2CCCC2=O)c1
InChIInChI=1S/C25H26ClFN6O3/c1-2-36-24(35)17-11-16(13-28-14-17)19-15-30-25(31-18-6-7-21(27)20(26)12-18)32-23(19)29-8-4-10-33-9-3-5-22(33)34/h6-7,11-15H,2-5,8-10H2,1H3,(H2,29,30,31,32)
InChIKeyMSIAYOSPHUJLQG-UHFFFAOYSA-N
MW512.97 g/mol
LogP4.68
Rot. Bonds10

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 45274087) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID45274087
Molecular FormulaC25H26ClFN6O3
Molecular Weight512.97 g/mol
Exact Mass512.17
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN2CCCC2=O)c1
InChIInChI=1S/C25H26ClFN6O3/c1-2-36-24(35)17-11-16(13-28-14-17)19-15-30-25(31-18-6-7-21(27)20(26)12-18)32-23(19)29-8-4-10-33-9-3-5-22(33)34/h6-7,11-15H,2-5,8-10H2,1H3,(H2,29,30,31,32)
InChIKeyMSIAYOSPHUJLQG-UHFFFAOYSA-N
XLogP4.68
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Ethyl 5-chloro-6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751851
ethyl 5-chloro-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
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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
3-{4-(Anilinocarbonyl)-1-[3-chloro-5-(ethoxycarbonyl)pyridin-2-yl]piperazin-2-yl}propanoic acid
CID 68842714
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-{[(3,4-dichlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751575
Ethyl 5-chloro-6-(4-{[(4-fluorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751708
Ethyl 5-chloro-6-(4-{[(2-isopropylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751995
Ethyl 5-chloro-6-(4-{[(2-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751999

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate (CID 45274087) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCCCN2CCCC2=O)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is MSIAYOSPHUJLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-2-36-24(35)17-11-16(13-28-14-17)19-15-30-25(31-18-6-7-21(27)20(26)12-18)32-23(19)29-8-4-10-33-9-3-5-22(33)34/h6-7,11-15H,2-5,8-10H2,1H3,(H2,29,30,31,32).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 512.97 g/mol, XLogP of 4.68, 10 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-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 45274087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).