tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H35N7O5S2 — CID 58874056

IUPACtert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1sc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4coc(C#N)c4)cnc23)cc1C
InChIInChI=1S/C30H35N7O5S2/c1-7-36(8-2)44(39,40)28-19(3)12-25(43-28)34-26-27-32-15-24(21-13-22(14-31)41-18-21)37(27)17-23(33-26)20-10-9-11-35(16-20)29(38)42-30(4,5)6/h10,12-13,15,17-18H,7-9,11,16H2,1-6H3,(H,33,34)
InChIKeyJGAUBXBJFRVKNA-UHFFFAOYSA-N
MW637.79 g/mol
LogP6.03
Rot. Bonds8

About tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58874056) has the molecular formula C30H35N7O5S2 and a molecular weight of 637.79 g/mol. Its IUPAC name is tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58874056
Molecular FormulaC30H35N7O5S2
Molecular Weight637.79 g/mol
Exact Mass637.21
IUPAC Nametert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1sc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4coc(C#N)c4)cnc23)cc1C
InChIInChI=1S/C30H35N7O5S2/c1-7-36(8-2)44(39,40)28-19(3)12-25(43-28)34-26-27-32-15-24(21-13-22(14-31)41-18-21)37(27)17-23(33-26)20-10-9-11-35(16-20)29(38)42-30(4,5)6/h10,12-13,15,17-18H,7-9,11,16H2,1-6H3,(H,33,34)
InChIKeyJGAUBXBJFRVKNA-UHFFFAOYSA-N
XLogP6.03
TPSA146.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58874056) is tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCN(CC)S(=O)(=O)c1sc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4coc(C#N)c4)cnc23)cc1C.
What is the InChIKey of tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JGAUBXBJFRVKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O5S2/c1-7-36(8-2)44(39,40)28-19(3)12-25(43-28)34-26-27-32-15-24(21-13-22(14-31)41-18-21)37(27)17-23(33-26)20-10-9-11-35(16-20)29(38)42-30(4,5)6/h10,12-13,15,17-18H,7-9,11,16H2,1-6H3,(H,33,34).
What are the key properties of tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 637.79 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(5-cyanofuran-3-yl)-8-[[5-(diethylsulfamoyl)-4-methylthiophen-2-yl]amino]imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58874056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).