5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

C176H255B3Br4N35O27Si5+ — CID 157159913

IUPAC5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(-c5cnc6c(n5)[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)[n+]6COCC[Si](C)(C)C)ccc4c3)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(Br)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)nc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)nc2n1COCC[Si](C)(C)C.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.Nc1ncc(Br)nc1N
InChIInChI=1S/C50H70N10O6Si2.C36H50BN5O5Si.C22H30B2O4.2C20H32BrN5O3Si.C14H18BrN5O2.C10H17NO4.C4H5BrN4/c1-49(2,3)65-47(61)57-21-13-15-39(57)43-55-41-45(59(43)31-63-23-25-67(7,8)9)51-29-37(53-41)35-19-17-34-28-36(20-18-33(34)27-35)38-30-52-46-42(54-38)56-44(60(46)32-64-24-26-68(10,11)12)40-16-14-22-58(40)48(62)66-50(4,5)6;1-34(2,3)45-33(43)41-17-11-12-29(41)31-40-30-32(42(31)23-44-18-19-48(8,9)10)38-22-28(39-30)26-14-13-25-21-27(16-15-24(25)20-26)37-46-35(4,5)36(6,7)47-37;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-20(2,3)29-19(27)25-9-7-8-14(25)17-24-16-18(22-12-15(21)23-16)26(17)13-28-10-11-30(4,5)6;1-20(2,3)29-19(27)25-9-7-8-14(25)17-24-16-18(23-15(21)12-22-16)26(17)13-28-10-11-30(4,5)6;1-14(2,3)22-13(21)20-6-4-5-8(20)10-18-11-12(19-10)17-9(15)7-16-11;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;5-2-1-8-3(6)4(7)9-2/h17-20,27-30,39-40H,13-16,21-26,31-32H2,1-12H3;13-16,20-22,29H,11-12,17-19,23H2,1-10H3;9-14H,1-8H3;2*12,14H,7-11,13H2,1-6H3;7-8H,4-6H2,1-3H3,(H,16,17,18,19);7H,4-6H2,1-3H3,(H,12,13);1H,(H2,6,8)(H2,7,9)/p+1/t39-,40-;29-;;2*14-;8-;7-;/m00.0000./s1
InChIKeyZARKTIQUOQGDSU-PBFAPLNWSA-O
MW3785.68 g/mol
LogP36.42
Rot. Bonds38

About 5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane

5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (PubChem CID 157159913) has the molecular formula C176H255B3Br4N35O27Si5+ and a molecular weight of 3785.68 g/mol. Its IUPAC name is 5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
PubChem CID157159913
Molecular FormulaC176H255B3Br4N35O27Si5+
Molecular Weight3785.68 g/mol
Exact Mass3779.55
IUPAC Name5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(-c5cnc6c(n5)[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)[n+]6COCC[Si](C)(C)C)ccc4c3)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(Br)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)nc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)nc2n1COCC[Si](C)(C)C.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.Nc1ncc(Br)nc1N
InChIInChI=1S/C50H70N10O6Si2.C36H50BN5O5Si.C22H30B2O4.2C20H32BrN5O3Si.C14H18BrN5O2.C10H17NO4.C4H5BrN4/c1-49(2,3)65-47(61)57-21-13-15-39(57)43-55-41-45(59(43)31-63-23-25-67(7,8)9)51-29-37(53-41)35-19-17-34-28-36(20-18-33(34)27-35)38-30-52-46-42(54-38)56-44(60(46)32-64-24-26-68(10,11)12)40-16-14-22-58(40)48(62)66-50(4,5)6;1-34(2,3)45-33(43)41-17-11-12-29(41)31-40-30-32(42(31)23-44-18-19-48(8,9)10)38-22-28(39-30)26-14-13-25-21-27(16-15-24(25)20-26)37-46-35(4,5)36(6,7)47-37;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-20(2,3)29-19(27)25-9-7-8-14(25)17-24-16-18(22-12-15(21)23-16)26(17)13-28-10-11-30(4,5)6;1-20(2,3)29-19(27)25-9-7-8-14(25)17-24-16-18(23-15(21)12-22-16)26(17)13-28-10-11-30(4,5)6;1-14(2,3)22-13(21)20-6-4-5-8(20)10-18-11-12(19-10)17-9(15)7-16-11;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;5-2-1-8-3(6)4(7)9-2/h17-20,27-30,39-40H,13-16,21-26,31-32H2,1-12H3;13-16,20-22,29H,11-12,17-19,23H2,1-10H3;9-14H,1-8H3;2*12,14H,7-11,13H2,1-6H3;7-8H,4-6H2,1-3H3,(H,16,17,18,19);7H,4-6H2,1-3H3,(H,12,13);1H,(H2,6,8)(H2,7,9)/p+1/t39-,40-;29-;;2*14-;8-;7-;/m00.0000./s1
InChIKeyZARKTIQUOQGDSU-PBFAPLNWSA-O
XLogP36.42
TPSA697.74 Ų
H-Bond Donors5
H-Bond Acceptors51
Rotatable Bonds38
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003785.68
LogP ≤ 536.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane (CID 157159913) is 5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(-c5cnc6c(n5)[nH]c([C@@H]5CCCN5C(=O)OC(C)(C)C)[n+]6COCC[Si](C)(C)C)ccc4c3)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2nc(Br)cnc2n1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)nc2[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1nc2ncc(Br)nc2n1COCC[Si](C)(C)C.CC1(C)OB(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)OC1(C)C.Nc1ncc(Br)nc1N.
What is the InChIKey of 5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
The InChIKey is ZARKTIQUOQGDSU-PBFAPLNWSA-O. The full InChI is InChI=1S/C50H70N10O6Si2.C36H50BN5O5Si.C22H30B2O4.2C20H32BrN5O3Si.C14H18BrN5O2.C10H17NO4.C4H5BrN4/c1-49(2,3)65-47(61)57-21-13-15-39(57)43-55-41-45(59(43)31-63-23-25-67(7,8)9)51-29-37(53-41)35-19-17-34-28-36(20-18-33(34)27-35)38-30-52-46-42(54-38)56-44(60(46)32-64-24-26-68(10,11)12)40-16-14-22-58(40)48(62)66-50(4,5)6;1-34(2,3)45-33(43)41-17-11-12-29(41)31-40-30-32(42(31)23-44-18-19-48(8,9)10)38-22-28(39-30)26-14-13-25-21-27(16-15-24(25)20-26)37-46-35(4,5)36(6,7)47-37;1-19(2)20(3,4)26-23(25-19)17-11-9-16-14-18(12-10-15(16)13-17)24-27-21(5,6)22(7,8)28-24;1-20(2,3)29-19(27)25-9-7-8-14(25)17-24-16-18(22-12-15(21)23-16)26(17)13-28-10-11-30(4,5)6;1-20(2,3)29-19(27)25-9-7-8-14(25)17-24-16-18(23-15(21)12-22-16)26(17)13-28-10-11-30(4,5)6;1-14(2,3)22-13(21)20-6-4-5-8(20)10-18-11-12(19-10)17-9(15)7-16-11;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;5-2-1-8-3(6)4(7)9-2/h17-20,27-30,39-40H,13-16,21-26,31-32H2,1-12H3;13-16,20-22,29H,11-12,17-19,23H2,1-10H3;9-14H,1-8H3;2*12,14H,7-11,13H2,1-6H3;7-8H,4-6H2,1-3H3,(H,16,17,18,19);7H,4-6H2,1-3H3,(H,12,13);1H,(H2,6,8)(H2,7,9)/p+1/t39-,40-;29-;;2*14-;8-;7-;/m00.0000./s1.
What are the key properties of 5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane?
5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 3785.68 g/mol, XLogP of 36.42, 38 rotatable bonds, 5 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyrazine-2,3-diamine;tert-butyl (2S)-2-(5-bromo-3H-imidazo[4,5-b]pyrazin-2-yl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-5-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)-3H-imidazo[4,5-b]pyrazin-1-ium-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 157159913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).