2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid

C66H96BBr2IN10O8Si2+2 — CID 162115709

IUPAC2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid
SMILESCC(C(=O)Nc1ccc(B(O)O)c(C#C[Si](C(C)C)(C(C)C)C(C)C)n1)N(C)C(=O)OC(C)(C)C.Cc1cc[n+]2c(-c3ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc3C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)[nH]c2c1.Cc1cc[n+]2c(I)c(Br)[nH]c2c1
InChIInChI=1S/C33H46BrN5O3Si.C25H42BN3O5Si.C8H6BrIN2/c1-20(2)43(21(3)4,22(5)6)18-16-26-25(29-30(34)37-28-19-23(7)15-17-39(28)29)13-14-27(35-26)36-31(40)24(8)38(12)32(41)42-33(9,10)11;1-16(2)35(17(3)4,18(5)6)15-14-21-20(26(32)33)12-13-22(27-21)28-23(30)19(7)29(11)24(31)34-25(8,9)10;1-5-2-3-12-6(4-5)11-7(9)8(12)10/h13-15,17,19-22,24H,1-12H3,(H,35,36,40);12-13,16-19,32-33H,1-11H3,(H,27,28,30);2-4H,1H3/p+2
InChIKeyNFXGPICWEMTHHL-UHFFFAOYSA-P
MW1511.25 g/mol
LogP13.60
Rot. Bonds14

About 2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid

2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid (PubChem CID 162115709) has the molecular formula C66H96BBr2IN10O8Si2+2 and a molecular weight of 1511.25 g/mol. Its IUPAC name is 2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid
PubChem CID162115709
Molecular FormulaC66H96BBr2IN10O8Si2+2
Molecular Weight1511.25 g/mol
Exact Mass1508.44
IUPAC Name2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid
SMILESCC(C(=O)Nc1ccc(B(O)O)c(C#C[Si](C(C)C)(C(C)C)C(C)C)n1)N(C)C(=O)OC(C)(C)C.Cc1cc[n+]2c(-c3ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc3C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)[nH]c2c1.Cc1cc[n+]2c(I)c(Br)[nH]c2c1
InChIInChI=1S/C33H46BrN5O3Si.C25H42BN3O5Si.C8H6BrIN2/c1-20(2)43(21(3)4,22(5)6)18-16-26-25(29-30(34)37-28-19-23(7)15-17-39(28)29)13-14-27(35-26)36-31(40)24(8)38(12)32(41)42-33(9,10)11;1-16(2)35(17(3)4,18(5)6)15-14-21-20(26(32)33)12-13-22(27-21)28-23(30)19(7)29(11)24(31)34-25(8,9)10;1-5-2-3-12-6(4-5)11-7(9)8(12)10/h13-15,17,19-22,24H,1-12H3,(H,35,36,40);12-13,16-19,32-33H,1-11H3,(H,27,28,30);2-4H,1H3/p+2
InChIKeyNFXGPICWEMTHHL-UHFFFAOYSA-P
XLogP13.60
TPSA223.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.25
LogP ≤ 513.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid?
The IUPAC name of 2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid (CID 162115709) is 2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for 2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid?
The canonical SMILES for 2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid is CC(C(=O)Nc1ccc(B(O)O)c(C#C[Si](C(C)C)(C(C)C)C(C)C)n1)N(C)C(=O)OC(C)(C)C.Cc1cc[n+]2c(-c3ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc3C#C[Si](C(C)C)(C(C)C)C(C)C)c(Br)[nH]c2c1.Cc1cc[n+]2c(I)c(Br)[nH]c2c1.
What is the InChIKey of 2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid?
The InChIKey is NFXGPICWEMTHHL-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H46BrN5O3Si.C25H42BN3O5Si.C8H6BrIN2/c1-20(2)43(21(3)4,22(5)6)18-16-26-25(29-30(34)37-28-19-23(7)15-17-39(28)29)13-14-27(35-26)36-31(40)24(8)38(12)32(41)42-33(9,10)11;1-16(2)35(17(3)4,18(5)6)15-14-21-20(26(32)33)12-13-22(27-21)28-23(30)19(7)29(11)24(31)34-25(8,9)10;1-5-2-3-12-6(4-5)11-7(9)8(12)10/h13-15,17,19-22,24H,1-12H3,(H,35,36,40);12-13,16-19,32-33H,1-11H3,(H,27,28,30);2-4H,1H3/p+2.
What are the key properties of 2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid?
2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid has a molecular weight of 1511.25 g/mol, XLogP of 13.60, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-iodo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium;tert-butyl N-[1-[[5-(2-bromo-7-methyl-1H-imidazo[1,2-a]pyridin-4-ium-3-yl)-6-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;[6-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 162115709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).