dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride

C117H164B2Br2Cl4Cs2F4N22O20S5 — CID 161280547

About dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride

dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride (PubChem CID 161280547) has the molecular formula C117H164B2Br2Cl4Cs2F4N22O20S5 and a molecular weight of 3024.11 g/mol. Its IUPAC name is dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride.

Molecular Properties

• Compound Name: dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride
• PubChem CID: 161280547
• Molecular Formula: C117H164B2Br2Cl4Cs2F4N22O20S5
• Molecular Weight: 3024.11 g/mol
• Exact Mass: 3018.64
• IUPAC Name: dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride
• SMILES: Brc1cnc(N2CCCCC2)nc1.C.CC(C)(C)OC(=O)N1CCO[C@H](CO)C1.CC(C)(C)OC(=O)N1CCO[C@H](COS(C)(=O)=O)C1.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.Cl.Cl.Cl.Clc1ncnn2cc(Br)cc12.Fc1ccccc1S.Fc1ccccc1Sc1cnc(N2CCCCC2)nc1.Fc1ccccc1Sc1cnc(N2CCCCC2)nc1.Fc1ccccc1Sc1cnc(N2CCCCC2)nc1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C19H32BN3O5.3C15H16FN3S.C11H21NO6S.C10H19NO4.C9H15BN2O2.C9H12BrN3.C6H3BrClN3.C6H5FS.CH2O3.CH4.3ClH.2Cs.H/c1-17(2,3)26-16(24)22-8-9-25-15(12-22)13-23-11-14(10-21-23)20-27-18(4,5)19(6,7)28-20;3*16-13-6-2-3-7-14(13)20-12-10-17-15(18-11-12)19-8-4-1-5-9-19;1-11(2,3)18-10(13)12-5-6-16-9(7-12)8-17-19(4,14)15;1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-6-11-9(12-7-8)13-4-2-1-3-5-13;7-4-1-5-6(8)9-3-10-11(5)2-4;7-5-3-1-2-4-6(5)8;2-1-4-3;;;;;;;/h10-11,15H,8-9,12-13H2,1-7H3;3*2-3,6-7,10-11H,1,4-5,8-9H2;9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;5-6H,1-4H3,(H,11,12);6-7H,1-5H2;1-3H;1-4,8H;1,3H;1H4;3*1H;;;/q;;;;;;;;;;;;;;;2*+1;-1/p-1/t15-;;;;9-;8-;;;;;;;;;;;;/m0...00............/s1
• InChIKey: CXOCOXBRAXKCSJ-FYJZCTJQSA-M
• XLogP: 15.96
• TPSA: 458.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 42
• Rotatable Bonds: 19
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3024.11
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride?

The IUPAC name of dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride (CID 161280547) is dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride.

What is the SMILES notation for dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride?

The canonical SMILES for dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride is Brc1cnc(N2CCCCC2)nc1.C.CC(C)(C)OC(=O)N1CCO[C@H](CO)C1.CC(C)(C)OC(=O)N1CCO[C@H](COS(C)(=O)=O)C1.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.Cl.Cl.Cl.Clc1ncnn2cc(Br)cc12.Fc1ccccc1S.Fc1ccccc1Sc1cnc(N2CCCCC2)nc1.Fc1ccccc1Sc1cnc(N2CCCCC2)nc1.Fc1ccccc1Sc1cnc(N2CCCCC2)nc1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride?

The InChIKey is CXOCOXBRAXKCSJ-FYJZCTJQSA-M. The full InChI is InChI=1S/C19H32BN3O5.3C15H16FN3S.C11H21NO6S.C10H19NO4.C9H15BN2O2.C9H12BrN3.C6H3BrClN3.C6H5FS.CH2O3.CH4.3ClH.2Cs.H/c1-17(2,3)26-16(24)22-8-9-25-15(12-22)13-23-11-14(10-21-23)20-27-18(4,5)19(6,7)28-20;3*16-13-6-2-3-7-14(13)20-12-10-17-15(18-11-12)19-8-4-1-5-9-19;1-11(2,3)18-10(13)12-5-6-16-9(7-12)8-17-19(4,14)15;1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-6-11-9(12-7-8)13-4-2-1-3-5-13;7-4-1-5-6(8)9-3-10-11(5)2-4;7-5-3-1-2-4-6(5)8;2-1-4-3;;;;;;;/h10-11,15H,8-9,12-13H2,1-7H3;3*2-3,6-7,10-11H,1,4-5,8-9H2;9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;5-6H,1-4H3,(H,11,12);6-7H,1-5H2;1-3H;1-4,8H;1,3H;1H4;3*1H;;;/q;;;;;;;;;;;;;;;2*+1;-1/p-1/t15-;;;;9-;8-;;;;;;;;;;;;/m0...00............/s1.

What are the key properties of dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride?

dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride has a molecular weight of 3024.11 g/mol, XLogP of 15.96, 19 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;6-bromo-4-chloropyrrolo[2,1-f][1,2,4]triazine;5-bromo-2-piperidin-1-ylpyrimidine;tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;2-fluorobenzenethiol;tris(5-(2-fluorophenyl)sulfanyl-2-piperidin-1-ylpyrimidine);hydride;methane;oxido formate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trihydrochloride is sourced from PubChem (CID 161280547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).