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

C22H25N7O2S — CID 58873888

IUPACethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccn3c(-c4cnn(C)c4)cnc23)cc1C1CCNCC1
InChIInChI=1S/C22H25N7O2S/c1-3-31-22(30)19-16(14-4-6-23-7-5-14)10-18(32-19)27-20-21-25-12-17(29(21)9-8-24-20)15-11-26-28(2)13-15/h8-14,23H,3-7H2,1-2H3,(H,24,27)
InChIKeyPGCJQTFHWNJBCB-UHFFFAOYSA-N
MW451.56 g/mol
LogP3.58
Rot. Bonds6

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

ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate (PubChem CID 58873888) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate
PubChem CID58873888
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Nameethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccn3c(-c4cnn(C)c4)cnc23)cc1C1CCNCC1
InChIInChI=1S/C22H25N7O2S/c1-3-31-22(30)19-16(14-4-6-23-7-5-14)10-18(32-19)27-20-21-25-12-17(29(21)9-8-24-20)15-11-26-28(2)13-15/h8-14,23H,3-7H2,1-2H3,(H,24,27)
InChIKeyPGCJQTFHWNJBCB-UHFFFAOYSA-N
XLogP3.58
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-piperidin-4-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate (CID 58873888) is ethyl 5-[[3-(1-methylpyrazol-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-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate is CCOC(=O)c1sc(Nc2nccn3c(-c4cnn(C)c4)cnc23)cc1C1CCNCC1.
What is the InChIKey of ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate?
The InChIKey is PGCJQTFHWNJBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-3-31-22(30)19-16(14-4-6-23-7-5-14)10-18(32-19)27-20-21-25-12-17(29(21)9-8-24-20)15-11-26-28(2)13-15/h8-14,23H,3-7H2,1-2H3,(H,24,27).
What are the key properties of ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate?
ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-piperidin-4-ylthiophene-2-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-piperidin-4-ylthiophene-2-carboxylate is sourced from PubChem (CID 58873888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).