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

C20H22N6O2S — CID 58873951

IUPACethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccn3c(-c4cnn(C)c4)cnc23)cc1C(C)C
InChIInChI=1S/C20H22N6O2S/c1-5-28-20(27)17-14(12(2)3)8-16(29-17)24-18-19-22-10-15(26(19)7-6-21-18)13-9-23-25(4)11-13/h6-12H,5H2,1-4H3,(H,21,24)
InChIKeyXUTWAYWJVHXZAD-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.24
Rot. Bonds6

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

ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate (PubChem CID 58873951) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate
PubChem CID58873951
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Nameethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccn3c(-c4cnn(C)c4)cnc23)cc1C(C)C
InChIInChI=1S/C20H22N6O2S/c1-5-28-20(27)17-14(12(2)3)8-16(29-17)24-18-19-22-10-15(26(19)7-6-21-18)13-9-23-25(4)11-13/h6-12H,5H2,1-4H3,(H,21,24)
InChIKeyXUTWAYWJVHXZAD-UHFFFAOYSA-N
XLogP4.24
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate (CID 58873951) is ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate is CCOC(=O)c1sc(Nc2nccn3c(-c4cnn(C)c4)cnc23)cc1C(C)C.
What is the InChIKey of ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate?
The InChIKey is XUTWAYWJVHXZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-5-28-20(27)17-14(12(2)3)8-16(29-17)24-18-19-22-10-15(26(19)7-6-21-18)13-9-23-25(4)11-13/h6-12H,5H2,1-4H3,(H,21,24).
What are the key properties of ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate?
ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 58873951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).