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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Related Compounds

Methyl 3-[4-[[6-(methylamino)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]thiophene-2-carboxylate
CID 145978300
4-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 56702541
5-methyl-4-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 56708224
ethyl 5-((2-((1-methyl-1H-pyrazol-4-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl)thiophene-2-carboxylate
CID 155280512
Ethyl 5-methyl-4-[(1-methylpyrazol-3-yl)amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 16258499
Methyl 5-{imidazo[1,2-a]pyridine-6-amido}-3-methylthiophene-2-carboxylate
CID 72130140
ethyl 9-methyl-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 4776059
(8-Methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569313
ethyl 9-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 17021396
ethyl 9-methyl-2-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 17021449
ethyl 2-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-9-methylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 17021489
Methyl 12-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19334870

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).