5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane

C206H311AlB3Br2ClN42O18Si5 — CID 158981792

IUPAC5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C.CN1CCN(CCCN)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(Br)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3ccc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)cc3[nH]2)CC1.C[Al](C)C.Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C41H55N9O2Si.C35H41N9O.C30H40ClN7O2Si.C28H48BN5O4Si.C22H36BrN5O2Si.C16H23BrN2O3Si.C12H24B2O4.C11H16N2.C8H19N3.3CH3.Al/c1-47-20-22-48(23-21-47)19-7-15-43-41(51)40-46-38-26-32(10-13-39(38)50(40)30-52-24-25-53(2,3)4)36-27-37(34-28-42-16-14-35(34)45-36)44-33-11-8-31(9-12-33)29-49-17-5-6-18-49;1-42-17-19-43(20-18-42)16-4-12-37-35(45)34-40-30-10-7-26(21-33(30)41-34)31-22-32(28-23-36-13-11-29(28)39-31)38-27-8-5-25(6-9-27)24-44-14-2-3-15-44;1-36-12-14-37(15-13-36)11-5-9-33-30(39)29-35-27-18-22(26-19-24(31)23-20-32-10-8-25(23)34-26)6-7-28(27)38(29)21-40-16-17-41(2,3)4;1-27(2)28(3,4)38-29(37-27)22-10-11-24-23(20-22)31-25(34(24)21-36-18-19-39(6,7)8)26(35)30-12-9-13-33-16-14-32(5)15-17-33;1-26-10-12-27(13-11-26)9-5-8-24-22(29)21-25-19-16-18(23)6-7-20(19)28(21)17-30-14-15-31(2,3)4;1-5-22-16(20)15-18-13-10-12(17)6-7-14(13)19(15)11-21-8-9-23(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;1-10-5-7-11(8-6-10)4-2-3-9;;;;/h8-14,16,26-28H,5-7,15,17-25,29-30H2,1-4H3,(H,43,51)(H,44,45);5-11,13,21-23H,2-4,12,14-20,24H2,1H3,(H,37,45)(H,38,39)(H,40,41);6-8,10,18-20H,5,9,11-17,21H2,1-4H3,(H,33,39);10-11,20H,9,12-19,21H2,1-8H3,(H,30,35);6-7,16H,5,8-15,17H2,1-4H3,(H,24,29);6-7,10H,5,8-9,11H2,1-4H3;1-8H3;3-6H,1-2,7-9,12H2;2-9H2,1H3;3*1H3;
InChIKeyOEYAMELYNJDCRO-UHFFFAOYSA-N
MW4059.14 g/mol
LogP32.37
Rot. Bonds70

About 5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane

5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane (PubChem CID 158981792) has the molecular formula C206H311AlB3Br2ClN42O18Si5 and a molecular weight of 4059.14 g/mol. Its IUPAC name is 5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane.

Molecular Properties

Compound Name5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane
PubChem CID158981792
Molecular FormulaC206H311AlB3Br2ClN42O18Si5
Molecular Weight4059.14 g/mol
Exact Mass4054.17
IUPAC Name5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C.CN1CCN(CCCN)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(Br)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3ccc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)cc3[nH]2)CC1.C[Al](C)C.Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C41H55N9O2Si.C35H41N9O.C30H40ClN7O2Si.C28H48BN5O4Si.C22H36BrN5O2Si.C16H23BrN2O3Si.C12H24B2O4.C11H16N2.C8H19N3.3CH3.Al/c1-47-20-22-48(23-21-47)19-7-15-43-41(51)40-46-38-26-32(10-13-39(38)50(40)30-52-24-25-53(2,3)4)36-27-37(34-28-42-16-14-35(34)45-36)44-33-11-8-31(9-12-33)29-49-17-5-6-18-49;1-42-17-19-43(20-18-42)16-4-12-37-35(45)34-40-30-10-7-26(21-33(30)41-34)31-22-32(28-23-36-13-11-29(28)39-31)38-27-8-5-25(6-9-27)24-44-14-2-3-15-44;1-36-12-14-37(15-13-36)11-5-9-33-30(39)29-35-27-18-22(26-19-24(31)23-20-32-10-8-25(23)34-26)6-7-28(27)38(29)21-40-16-17-41(2,3)4;1-27(2)28(3,4)38-29(37-27)22-10-11-24-23(20-22)31-25(34(24)21-36-18-19-39(6,7)8)26(35)30-12-9-13-33-16-14-32(5)15-17-33;1-26-10-12-27(13-11-26)9-5-8-24-22(29)21-25-19-16-18(23)6-7-20(19)28(21)17-30-14-15-31(2,3)4;1-5-22-16(20)15-18-13-10-12(17)6-7-14(13)19(15)11-21-8-9-23(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;1-10-5-7-11(8-6-10)4-2-3-9;;;;/h8-14,16,26-28H,5-7,15,17-25,29-30H2,1-4H3,(H,43,51)(H,44,45);5-11,13,21-23H,2-4,12,14-20,24H2,1H3,(H,37,45)(H,38,39)(H,40,41);6-8,10,18-20H,5,9,11-17,21H2,1-4H3,(H,33,39);10-11,20H,9,12-19,21H2,1-8H3,(H,30,35);6-7,16H,5,8-15,17H2,1-4H3,(H,24,29);6-7,10H,5,8-9,11H2,1-4H3;1-8H3;3-6H,1-2,7-9,12H2;2-9H2,1H3;3*1H3;
InChIKeyOEYAMELYNJDCRO-UHFFFAOYSA-N
XLogP32.37
TPSA593.15 Ų
H-Bond Donors10
H-Bond Acceptors54
Rotatable Bonds70
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004059.14
LogP ≤ 532.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane?
The IUPAC name of 5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane (CID 158981792) is 5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane.
What is the SMILES notation for 5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane?
The canonical SMILES for 5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1nc2cc(Br)ccc2n1COCC[Si](C)(C)C.CN1CCN(CCCN)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Cl)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3cc(Br)ccc3n2COCC[Si](C)(C)C)CC1.CN1CCN(CCCNC(=O)c2nc3ccc(-c4cc(Nc5ccc(CN6CCCC6)cc5)c5cnccc5n4)cc3[nH]2)CC1.C[Al](C)C.Nc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane?
The InChIKey is OEYAMELYNJDCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N9O2Si.C35H41N9O.C30H40ClN7O2Si.C28H48BN5O4Si.C22H36BrN5O2Si.C16H23BrN2O3Si.C12H24B2O4.C11H16N2.C8H19N3.3CH3.Al/c1-47-20-22-48(23-21-47)19-7-15-43-41(51)40-46-38-26-32(10-13-39(38)50(40)30-52-24-25-53(2,3)4)36-27-37(34-28-42-16-14-35(34)45-36)44-33-11-8-31(9-12-33)29-49-17-5-6-18-49;1-42-17-19-43(20-18-42)16-4-12-37-35(45)34-40-30-10-7-26(21-33(30)41-34)31-22-32(28-23-36-13-11-29(28)39-31)38-27-8-5-25(6-9-27)24-44-14-2-3-15-44;1-36-12-14-37(15-13-36)11-5-9-33-30(39)29-35-27-18-22(26-19-24(31)23-20-32-10-8-25(23)34-26)6-7-28(27)38(29)21-40-16-17-41(2,3)4;1-27(2)28(3,4)38-29(37-27)22-10-11-24-23(20-22)31-25(34(24)21-36-18-19-39(6,7)8)26(35)30-12-9-13-33-16-14-32(5)15-17-33;1-26-10-12-27(13-11-26)9-5-8-24-22(29)21-25-19-16-18(23)6-7-20(19)28(21)17-30-14-15-31(2,3)4;1-5-22-16(20)15-18-13-10-12(17)6-7-14(13)19(15)11-21-8-9-23(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;1-10-5-7-11(8-6-10)4-2-3-9;;;;/h8-14,16,26-28H,5-7,15,17-25,29-30H2,1-4H3,(H,43,51)(H,44,45);5-11,13,21-23H,2-4,12,14-20,24H2,1H3,(H,37,45)(H,38,39)(H,40,41);6-8,10,18-20H,5,9,11-17,21H2,1-4H3,(H,33,39);10-11,20H,9,12-19,21H2,1-8H3,(H,30,35);6-7,16H,5,8-15,17H2,1-4H3,(H,24,29);6-7,10H,5,8-9,11H2,1-4H3;1-8H3;3-6H,1-2,7-9,12H2;2-9H2,1H3;3*1H3;.
What are the key properties of 5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane?
5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane has a molecular weight of 4059.14 g/mol, XLogP of 32.37, 70 rotatable bonds, 10 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;5-(4-chloro-1,6-naphthyridin-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;ethyl 5-bromo-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxylate;3-(4-methylpiperazin-1-yl)propan-1-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1H-benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-[4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,6-naphthyridin-2-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;N-[3-(4-methylpiperazin-1-yl)propyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carboxamide;4-(pyrrolidin-1-ylmethyl)aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trimethylalumane is sourced from PubChem (CID 158981792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).