[4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate

C36H51BrN8O8S2 — CID 157363014

IUPAC[4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate
SMILESCSc1nc(CCC(COC(C)=O)NC(=O)OC(C)(C)C)cn2c(Br)cnc12.CSc1nc(CCC(COC(C)=O)NC(=O)OC(C)(C)C)cn2ccnc12
InChIInChI=1S/C18H25BrN4O4S.C18H26N4O4S/c1-11(24)26-10-13(22-17(25)27-18(2,3)4)7-6-12-9-23-14(19)8-20-15(23)16(21-12)28-5;1-12(23)25-11-14(21-17(24)26-18(2,3)4)7-6-13-10-22-9-8-19-15(22)16(20-13)27-5/h8-9,13H,6-7,10H2,1-5H3,(H,22,25);8-10,14H,6-7,11H2,1-5H3,(H,21,24)
InChIKeyBIVXJDZMMMWEAJ-UHFFFAOYSA-N
MW867.89 g/mol
LogP6.44
Rot. Bonds14

About [4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate

[4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate (PubChem CID 157363014) has the molecular formula C36H51BrN8O8S2 and a molecular weight of 867.89 g/mol. Its IUPAC name is [4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate.

Molecular Properties

Compound Name[4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate
PubChem CID157363014
Molecular FormulaC36H51BrN8O8S2
Molecular Weight867.89 g/mol
Exact Mass866.25
IUPAC Name[4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate
SMILESCSc1nc(CCC(COC(C)=O)NC(=O)OC(C)(C)C)cn2c(Br)cnc12.CSc1nc(CCC(COC(C)=O)NC(=O)OC(C)(C)C)cn2ccnc12
InChIInChI=1S/C18H25BrN4O4S.C18H26N4O4S/c1-11(24)26-10-13(22-17(25)27-18(2,3)4)7-6-12-9-23-14(19)8-20-15(23)16(21-12)28-5;1-12(23)25-11-14(21-17(24)26-18(2,3)4)7-6-13-10-22-9-8-19-15(22)16(20-13)27-5/h8-9,13H,6-7,10H2,1-5H3,(H,22,25);8-10,14H,6-7,11H2,1-5H3,(H,21,24)
InChIKeyBIVXJDZMMMWEAJ-UHFFFAOYSA-N
XLogP6.44
TPSA189.64 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.89
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate?
The IUPAC name of [4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate (CID 157363014) is [4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate.
What is the SMILES notation for [4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate?
The canonical SMILES for [4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate is CSc1nc(CCC(COC(C)=O)NC(=O)OC(C)(C)C)cn2c(Br)cnc12.CSc1nc(CCC(COC(C)=O)NC(=O)OC(C)(C)C)cn2ccnc12.
What is the InChIKey of [4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate?
The InChIKey is BIVXJDZMMMWEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O4S.C18H26N4O4S/c1-11(24)26-10-13(22-17(25)27-18(2,3)4)7-6-12-9-23-14(19)8-20-15(23)16(21-12)28-5;1-12(23)25-11-14(21-17(24)26-18(2,3)4)7-6-13-10-22-9-8-19-15(22)16(20-13)27-5/h8-9,13H,6-7,10H2,1-5H3,(H,22,25);8-10,14H,6-7,11H2,1-5H3,(H,21,24).
What are the key properties of [4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate?
[4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate has a molecular weight of 867.89 g/mol, XLogP of 6.44, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate;[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)butyl] acetate is sourced from PubChem (CID 157363014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).