ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate

C20H23N7O2S — CID 58873850

IUPACethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(CCN)cn3c(-c4cnn(C)c4)cnc23)cc1C
InChIInChI=1S/C20H23N7O2S/c1-4-29-20(28)17-12(2)7-16(30-17)25-18-19-22-9-15(13-8-23-26(3)10-13)27(19)11-14(24-18)5-6-21/h7-11H,4-6,21H2,1-3H3,(H,24,25)
InChIKeyOIAFGEXTLRXHBY-UHFFFAOYSA-N
MW425.52 g/mol
LogP2.92
Rot. Bonds7

About ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 58873850) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate
PubChem CID58873850
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Nameethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(CCN)cn3c(-c4cnn(C)c4)cnc23)cc1C
InChIInChI=1S/C20H23N7O2S/c1-4-29-20(28)17-12(2)7-16(30-17)25-18-19-22-9-15(13-8-23-26(3)10-13)27(19)11-14(24-18)5-6-21/h7-11H,4-6,21H2,1-3H3,(H,24,25)
InChIKeyOIAFGEXTLRXHBY-UHFFFAOYSA-N
XLogP2.92
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate (CID 58873850) is ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(Nc2nc(CCN)cn3c(-c4cnn(C)c4)cnc23)cc1C.
What is the InChIKey of ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is OIAFGEXTLRXHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-4-29-20(28)17-12(2)7-16(30-17)25-18-19-22-9-15(13-8-23-26(3)10-13)27(19)11-14(24-18)5-6-21/h7-11H,4-6,21H2,1-3H3,(H,24,25).
What are the key properties of ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 425.52 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 58873850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).