ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate

C22H24FN5O2 — CID 133458737

IUPACethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cc(F)cc2c1N1CCN(c2ccnc(C)n2)CC1
InChIInChI=1S/C22H24FN5O2/c1-4-30-22(29)18-13-25-20-14(2)11-16(23)12-17(20)21(18)28-9-7-27(8-10-28)19-5-6-24-15(3)26-19/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyONDCXBNBEVKEBM-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.28
Rot. Bonds4

About ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 133458737) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID133458737
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Nameethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cc(F)cc2c1N1CCN(c2ccnc(C)n2)CC1
InChIInChI=1S/C22H24FN5O2/c1-4-30-22(29)18-13-25-20-14(2)11-16(23)12-17(20)21(18)28-9-7-27(8-10-28)19-5-6-24-15(3)26-19/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyONDCXBNBEVKEBM-UHFFFAOYSA-N
XLogP3.28
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 5-amino-6,7,8,9-tetrahydro-2-methyl-4-phenylbenzo(1,8)naphthyridine-3-carboxylate
CID 6918662
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
4-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-3-carboxylic acid phenyl ester
CID 11358905
ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244
Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
ethyl 5-[[5-[(1S)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]cyclohexa-1,5-dien-1-yl]carbamoyl]pyridine-2-carboxylate
CID 68078822
Ethyl 4-[(6-methylquinazolin-4-yl)amino]benzoate
CID 721015
Ethyl 6,8-dimethyl-4-({4-[(2-pyrimidinylamino)sulfonyl]phenyl}amino)-3-quinolinecarboxylate
CID 1191916
5-Cyano-2-phenyl-6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester
CID 1489435
Propyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
CID 1563678

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate (CID 133458737) is ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)cc(F)cc2c1N1CCN(c2ccnc(C)n2)CC1.
What is the InChIKey of ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is ONDCXBNBEVKEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-4-30-22(29)18-13-25-20-14(2)11-16(23)12-17(20)21(18)28-9-7-27(8-10-28)19-5-6-24-15(3)26-19/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 133458737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).