ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate

C22H22FN7O2 — CID 134149744

IUPACethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)cccc2c1N1CCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C22H22FN7O2/c1-3-32-21(31)16-12-24-19-15(5-4-6-17(19)23)20(16)29-9-7-28(8-10-29)18-11-14(2)27-22-25-13-26-30(18)22/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyBMEQASZPVWYVCK-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.62
Rot. Bonds4

About ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 134149744) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID134149744
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Nameethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)cccc2c1N1CCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C22H22FN7O2/c1-3-32-21(31)16-12-24-19-15(5-4-6-17(19)23)20(16)29-9-7-28(8-10-29)18-11-14(2)27-22-25-13-26-30(18)22/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyBMEQASZPVWYVCK-UHFFFAOYSA-N
XLogP2.62
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate (CID 134149744) is ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(F)cccc2c1N1CCN(c2cc(C)nc3ncnn23)CC1.
What is the InChIKey of ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is BMEQASZPVWYVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-3-32-21(31)16-12-24-19-15(5-4-6-17(19)23)20(16)29-9-7-28(8-10-29)18-11-14(2)27-22-25-13-26-30(18)22/h4-6,11-13H,3,7-10H2,1-2H3.
What are the key properties of ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 134149744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).