ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate

C40H43N13O4S3 — CID 143460691

IUPACethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccn3c(-c4cnn(CCC(C)S(=O)(=O)c5sc(Nc6nccn7c(-c8cnn(C)c8)cnc67)cc5C)c4)cnc23)cc1C1CCNCC1
InChIInChI=1S/C40H43N13O4S3/c1-5-57-39(54)34-29(26-6-9-41-10-7-26)17-33(58-34)49-36-38-45-21-31(53(38)15-12-43-36)28-19-47-51(23-28)13-8-25(3)60(55,56)40-24(2)16-32(59-40)48-35-37-44-20-30(52(37)14-11-42-35)27-18-46-50(4)22-27/h11-12,14-23,25-26,41H,5-10,13H2,1-4H3,(H,42,48)(H,43,49)
InChIKeyCYNNPWBRQNRVBK-UHFFFAOYSA-N
MW866.07 g/mol
LogP6.85
Rot. Bonds14

About ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate

ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate (PubChem CID 143460691) has the molecular formula C40H43N13O4S3 and a molecular weight of 866.07 g/mol. Its IUPAC name is ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate
PubChem CID143460691
Molecular FormulaC40H43N13O4S3
Molecular Weight866.07 g/mol
Exact Mass865.27
IUPAC Nameethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccn3c(-c4cnn(CCC(C)S(=O)(=O)c5sc(Nc6nccn7c(-c8cnn(C)c8)cnc67)cc5C)c4)cnc23)cc1C1CCNCC1
InChIInChI=1S/C40H43N13O4S3/c1-5-57-39(54)34-29(26-6-9-41-10-7-26)17-33(58-34)49-36-38-45-21-31(53(38)15-12-43-36)28-19-47-51(23-28)13-8-25(3)60(55,56)40-24(2)16-32(59-40)48-35-37-44-20-30(52(37)14-11-42-35)27-18-46-50(4)22-27/h11-12,14-23,25-26,41H,5-10,13H2,1-4H3,(H,42,48)(H,43,49)
InChIKeyCYNNPWBRQNRVBK-UHFFFAOYSA-N
XLogP6.85
TPSA192.55 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.07
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate with MolForge

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Related Compounds

Ethyl 5-[[6-(cyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate
CID 58364596
Ethyl 5-[[6-(cyclohexen-1-yl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate
CID 58364799
Ethyl 5-[[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylthiophene-2-carboxylate
CID 58873850
tert-butyl 5-[8-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58873856
Ethyl 5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate
CID 58873860
Ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate
CID 58873888
Ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-propan-2-ylthiophene-2-carboxylate
CID 58873951
tert-butyl 5-[8-[(5-ethoxycarbonyl-4-propan-2-ylthiophen-2-yl)amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58873953
Ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate
CID 58874015
Ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate
CID 58874017
Ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-[2-(phenylmethoxycarbonylamino)ethyl]imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate
CID 58874035
Ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate
CID 58874090

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate (CID 143460691) is ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate is CCOC(=O)c1sc(Nc2nccn3c(-c4cnn(CCC(C)S(=O)(=O)c5sc(Nc6nccn7c(-c8cnn(C)c8)cnc67)cc5C)c4)cnc23)cc1C1CCNCC1.
What is the InChIKey of ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate?
The InChIKey is CYNNPWBRQNRVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N13O4S3/c1-5-57-39(54)34-29(26-6-9-41-10-7-26)17-33(58-34)49-36-38-45-21-31(53(38)15-12-43-36)28-19-47-51(23-28)13-8-25(3)60(55,56)40-24(2)16-32(59-40)48-35-37-44-20-30(52(37)14-11-42-35)27-18-46-50(4)22-27/h11-12,14-23,25-26,41H,5-10,13H2,1-4H3,(H,42,48)(H,43,49).
What are the key properties of ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate?
ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate has a molecular weight of 866.07 g/mol, XLogP of 6.85, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-[1-[3-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]sulfonylbutyl]pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate is sourced from PubChem (CID 143460691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).