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

C28H33N7O4S — CID 58873856

IUPACtert-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
SMILESCCOC(=O)c1sc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)cc1C
InChIInChI=1S/C28H33N7O4S/c1-7-38-26(36)23-17(2)11-22(40-23)32-24-25-29-13-21(19-12-30-33(6)14-19)35(25)16-20(31-24)18-9-8-10-34(15-18)27(37)39-28(3,4)5/h9,11-14,16H,7-8,10,15H2,1-6H3,(H,31,32)
InChIKeyQGFUBXLZEFXNCI-UHFFFAOYSA-N
MW563.68 g/mol
LogP5.44
Rot. Bonds6

About 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

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 (PubChem CID 58873856) has the molecular formula C28H33N7O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58873856
Molecular FormulaC28H33N7O4S
Molecular Weight563.68 g/mol
Exact Mass563.23
IUPAC Nametert-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
SMILESCCOC(=O)c1sc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)cc1C
InChIInChI=1S/C28H33N7O4S/c1-7-38-26(36)23-17(2)11-22(40-23)32-24-25-29-13-21(19-12-30-33(6)14-19)35(25)16-20(31-24)18-9-8-10-34(15-18)27(37)39-28(3,4)5/h9,11-14,16H,7-8,10,15H2,1-6H3,(H,31,32)
InChIKeyQGFUBXLZEFXNCI-UHFFFAOYSA-N
XLogP5.44
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)cc1C.
What is the InChIKey of 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?
The InChIKey is QGFUBXLZEFXNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4S/c1-7-38-26(36)23-17(2)11-22(40-23)32-24-25-29-13-21(19-12-30-33(6)14-19)35(25)16-20(31-24)18-9-8-10-34(15-18)27(37)39-28(3,4)5/h9,11-14,16H,7-8,10,15H2,1-6H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 563.68 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58873856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).