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

C23H27N7O4S2 — CID 58874090

IUPACethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccn3c(-c4cnn(C)c4)cnc23)cc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C23H27N7O4S2/c1-4-34-23(31)20-17(15-5-8-29(9-6-15)36(3,32)33)11-19(35-20)27-21-22-25-13-18(30(22)10-7-24-21)16-12-26-28(2)14-16/h7,10-15H,4-6,8-9H2,1-3H3,(H,24,27)
InChIKeyFOMBLPLSOGIJAV-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.25
Rot. Bonds7

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

ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate (PubChem CID 58874090) has the molecular formula C23H27N7O4S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate
PubChem CID58874090
Molecular FormulaC23H27N7O4S2
Molecular Weight529.65 g/mol
Exact Mass529.16
IUPAC Nameethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nccn3c(-c4cnn(C)c4)cnc23)cc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C23H27N7O4S2/c1-4-34-23(31)20-17(15-5-8-29(9-6-15)36(3,32)33)11-19(35-20)27-21-22-25-13-18(30(22)10-7-24-21)16-12-26-28(2)14-16/h7,10-15H,4-6,8-9H2,1-3H3,(H,24,27)
InChIKeyFOMBLPLSOGIJAV-UHFFFAOYSA-N
XLogP3.25
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate?
The IUPAC name of 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) is ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate is CCOC(=O)c1sc(Nc2nccn3c(-c4cnn(C)c4)cnc23)cc1C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate?
The InChIKey is FOMBLPLSOGIJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4S2/c1-4-34-23(31)20-17(15-5-8-29(9-6-15)36(3,32)33)11-19(35-20)27-21-22-25-13-18(30(22)10-7-24-21)16-12-26-28(2)14-16/h7,10-15H,4-6,8-9H2,1-3H3,(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-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate?
ethyl 5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate has a molecular weight of 529.65 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-(1-methylsulfonylpiperidin-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 58874090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).