ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate

C21H27FN4O3 — CID 146243021

IUPACethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(C)CC2)n1
InChIInChI=1S/C21H27FN4O3/c1-3-29-19(27)9-8-18-15-26(14-16-4-6-17(22)7-5-16)21(28)20(23-18)25-12-10-24(2)11-13-25/h4-7,15H,3,8-14H2,1-2H3
InChIKeyGVWLSMIUBFFNJS-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.68
Rot. Bonds7

About ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate

ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate (PubChem CID 146243021) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
PubChem CID146243021
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Nameethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(C)CC2)n1
InChIInChI=1S/C21H27FN4O3/c1-3-29-19(27)9-8-18-15-26(14-16-4-6-17(22)7-5-16)21(28)20(23-18)25-12-10-24(2)11-13-25/h4-7,15H,3,8-14H2,1-2H3
InChIKeyGVWLSMIUBFFNJS-UHFFFAOYSA-N
XLogP1.68
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate (CID 146243021) is ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(C)CC2)n1.
What is the InChIKey of ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate?
The InChIKey is GVWLSMIUBFFNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-3-29-19(27)9-8-18-15-26(14-16-4-6-17(22)7-5-16)21(28)20(23-18)25-12-10-24(2)11-13-25/h4-7,15H,3,8-14H2,1-2H3.
What are the key properties of ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate?
ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate has a molecular weight of 402.47 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate is sourced from PubChem (CID 146243021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).