dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C128H188BrCs2F6K2N23O23S3 — CID 157411598

About dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 157411598) has the molecular formula C128H188BrCs2F6K2N23O23S3 and a molecular weight of 3051.15 g/mol. Its IUPAC name is dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 157411598
• Molecular Formula: C128H188BrCs2F6K2N23O23S3
• Molecular Weight: 3051.15 g/mol
• Exact Mass: 3047.99
• IUPAC Name: dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: C[C@@H]1CN(CCO)C[C@@H](C)N1C(=O)OC(C)(C)C.C[C@@H]1CN(CCOS(C)(=O)=O)C[C@@H](C)N1C(=O)OC(C)(C)C.C[C@@H]1CNC[C@@H](C)N1C(=O)OC(C)(C)C.Cc1c(C=O)ccc2c1C=C(C#N)C2.Cc1c(C=O)ccc2c1cc(C#N)n2CCN1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.O=CO[O-].O=CO[O-].OCCBr.[Cs+].[Cs+].[H-].[H-].[K+].[K+]
• InChI: InChI=1S/C37H47F3N8O2S.C24H32N4O3.C14H28N2O5S.C13H15F3N4S.C13H26N2O3.C12H9NO.C11H22N2O2.C2H5BrO.2CH2O3.2Cs.2K.2H/c1-23-19-46(20-24(2)48(23)35(49)50-36(4,5)6)13-14-47-28(18-41)15-30-25(3)26(7-8-32(30)47)21-45-11-9-27(10-12-45)44-33-31-16-29(17-37(38,39)40)51-34(31)43-22-42-33;1-16-13-26(14-17(2)28(16)23(30)31-24(4,5)6)9-10-27-20(12-25)11-21-18(3)19(15-29)7-8-22(21)27;1-11-9-15(7-8-20-22(6,18)19)10-12(2)16(11)13(17)21-14(3,4)5;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-10-8-14(6-7-16)9-11(2)15(10)12(17)18-13(3,4)5;1-8-11(7-14)3-2-10-4-9(6-13)5-12(8)10;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;3-1-2-4;2*2-1-4-3;;;;;;/h7-8,15-16,22-24,27H,9-14,17,19-21H2,1-6H3,(H,42,43,44);7-8,11,15-17H,9-10,13-14H2,1-6H3;11-12H,7-10H2,1-6H3;5,7-8,17H,1-4,6H2,(H,18,19,20);10-11,16H,6-9H2,1-5H3;2-3,5,7H,4H2,1H3;8-9,12H,6-7H2,1-5H3;4H,1-2H2;2*1,3H;;;;;;/q;;;;;;;;;;4*+1;2*-1/p-2/t23-,24-;16-,17-;11-,12-;;10-,11-;;8-,9-;;;;;;;;;/m111.1.1........./s1
• InChIKey: ACBPQKBIUDIMET-BUTDCDABSA-L
• XLogP: 6.22
• TPSA: 561.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 25
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3051.15
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 157411598) is dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is C[C@@H]1CN(CCO)C[C@@H](C)N1C(=O)OC(C)(C)C.C[C@@H]1CN(CCOS(C)(=O)=O)C[C@@H](C)N1C(=O)OC(C)(C)C.C[C@@H]1CNC[C@@H](C)N1C(=O)OC(C)(C)C.Cc1c(C=O)ccc2c1C=C(C#N)C2.Cc1c(C=O)ccc2c1cc(C#N)n2CCN1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.O=CO[O-].O=CO[O-].OCCBr.[Cs+].[Cs+].[H-].[H-].[K+].[K+].

What is the InChIKey of dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is ACBPQKBIUDIMET-BUTDCDABSA-L. The full InChI is InChI=1S/C37H47F3N8O2S.C24H32N4O3.C14H28N2O5S.C13H15F3N4S.C13H26N2O3.C12H9NO.C11H22N2O2.C2H5BrO.2CH2O3.2Cs.2K.2H/c1-23-19-46(20-24(2)48(23)35(49)50-36(4,5)6)13-14-47-28(18-41)15-30-25(3)26(7-8-32(30)47)21-45-11-9-27(10-12-45)44-33-31-16-29(17-37(38,39)40)51-34(31)43-22-42-33;1-16-13-26(14-17(2)28(16)23(30)31-24(4,5)6)9-10-27-20(12-25)11-21-18(3)19(15-29)7-8-22(21)27;1-11-9-15(7-8-20-22(6,18)19)10-12(2)16(11)13(17)21-14(3,4)5;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-10-8-14(6-7-16)9-11(2)15(10)12(17)18-13(3,4)5;1-8-11(7-14)3-2-10-4-9(6-13)5-12(8)10;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;3-1-2-4;2*2-1-4-3;;;;;;/h7-8,15-16,22-24,27H,9-14,17,19-21H2,1-6H3,(H,42,43,44);7-8,11,15-17H,9-10,13-14H2,1-6H3;11-12H,7-10H2,1-6H3;5,7-8,17H,1-4,6H2,(H,18,19,20);10-11,16H,6-9H2,1-5H3;2-3,5,7H,4H2,1H3;8-9,12H,6-7H2,1-5H3;4H,1-2H2;2*1,3H;;;;;;/q;;;;;;;;;;4*+1;2*-1/p-2/t23-,24-;16-,17-;11-,12-;;10-,11-;;8-,9-;;;;;;;;;/m111.1.1........./s1.

What are the key properties of dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 3051.15 g/mol, XLogP of 6.22, 25 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;dipotassium;2-bromoethanol;tert-butyl (2R,6R)-4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethyl-4-(2-methylsulfonyloxyethyl)piperazine-1-carboxylate;tert-butyl (2R,6R)-2,6-dimethylpiperazine-1-carboxylate;tert-butyl (2R,6R)-4-(2-hydroxyethyl)-2,6-dimethylpiperazine-1-carboxylate;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 157411598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).