dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride

C133H131Cl5K2N28O21S7 — CID 167712077

About dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride

dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride (PubChem CID 167712077) has the molecular formula C133H131Cl5K2N28O21S7 and a molecular weight of 2937.62 g/mol. Its IUPAC name is dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride
• PubChem CID: 167712077
• Molecular Formula: C133H131Cl5K2N28O21S7
• Molecular Weight: 2937.62 g/mol
• Exact Mass: 2932.58
• IUPAC Name: dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride
• SMILES: CC(C)(C)OC(=O)NC1CC(N)C1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)c(-c4ccncn4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4ccncn4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CS(=O)(=O)c5cccc(C#N)c5)C4)c(-c4ccncn4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(N)C4)c(-c4ccncn4)cnc32)cc1.Cl.Clc1c(-c2ccncn2)cnc2[nH]ccc12.O=CO[O-].[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1.[H-].[K+].[K+]
• InChI: InChI=1S/C30H26N6O4S2.C28H31N5O4S.C22H22N6O2S.C18H13ClN4O2S.C11H7ClN4.C9H18N2O2.C7H4ClNO2S.C7H7ClO2S.CH2O3.ClH.2K.H/c1-20-5-7-24(8-6-20)42(39,40)36-12-10-26-29(27(17-33-30(26)36)28-9-11-32-19-34-28)35-23-13-22(14-23)18-41(37,38)25-4-2-3-21(15-25)16-31;1-18-5-7-21(8-6-18)38(35,36)33-12-10-22-26(23(16-30-27(22)33)24-9-11-29-17-31-24)32-20-13-19(14-20)15-25(34)37-28(2,3)4;1-14-2-4-17(5-3-14)31(29,30)28-9-7-18-21(27-16-10-15(23)11-16)19(12-25-22(18)28)20-6-8-24-13-26-20;1-12-2-4-13(5-3-12)26(24,25)23-9-7-14-17(19)15(10-21-18(14)23)16-6-8-20-11-22-16;12-10-7-1-4-14-11(7)15-5-8(10)9-2-3-13-6-16-9;1-9(2,3)13-8(12)11-7-4-6(10)5-7;1-9-6-3-2-4-7(5-6)12(8,10)11;1-6-2-4-7(5-3-6)11(8,9)10;2-1-4-3;;;;/h2-12,15,17,19,22-23H,13-14,18H2,1H3,(H,33,35);5-12,16-17,19-20H,13-15H2,1-4H3,(H,30,32);2-9,12-13,15-16H,10-11,23H2,1H3,(H,25,27);2-11H,1H3;1-6H,(H,14,15);6-7H,4-5,10H2,1-3H3,(H,11,12);2-5H;2-5H,1H3;1,3H;1H;;;/q;;;;;;;;;;2*+1;-1/p-1
• InChIKey: JSHMQNLEFORBRW-UHFFFAOYSA-M
• XLogP: 16.91
• TPSA: 698.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 46
• Rotatable Bonds: 28
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2937.62
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride?

The IUPAC name of dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride (CID 167712077) is dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride.

What is the SMILES notation for dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride?

The canonical SMILES for dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride is CC(C)(C)OC(=O)NC1CC(N)C1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)c(-c4ccncn4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4ccncn4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CS(=O)(=O)c5cccc(C#N)c5)C4)c(-c4ccncn4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(N)C4)c(-c4ccncn4)cnc32)cc1.Cl.Clc1c(-c2ccncn2)cnc2[nH]ccc12.O=CO[O-].[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1.[H-].[K+].[K+].

What is the InChIKey of dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride?

The InChIKey is JSHMQNLEFORBRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H26N6O4S2.C28H31N5O4S.C22H22N6O2S.C18H13ClN4O2S.C11H7ClN4.C9H18N2O2.C7H4ClNO2S.C7H7ClO2S.CH2O3.ClH.2K.H/c1-20-5-7-24(8-6-20)42(39,40)36-12-10-26-29(27(17-33-30(26)36)28-9-11-32-19-34-28)35-23-13-22(14-23)18-41(37,38)25-4-2-3-21(15-25)16-31;1-18-5-7-21(8-6-18)38(35,36)33-12-10-22-26(23(16-30-27(22)33)24-9-11-29-17-31-24)32-20-13-19(14-20)15-25(34)37-28(2,3)4;1-14-2-4-17(5-3-14)31(29,30)28-9-7-18-21(27-16-10-15(23)11-16)19(12-25-22(18)28)20-6-8-24-13-26-20;1-12-2-4-13(5-3-12)26(24,25)23-9-7-14-17(19)15(10-21-18(14)23)16-6-8-20-11-22-16;12-10-7-1-4-14-11(7)15-5-8(10)9-2-3-13-6-16-9;1-9(2,3)13-8(12)11-7-4-6(10)5-7;1-9-6-3-2-4-7(5-6)12(8,10)11;1-6-2-4-7(5-3-6)11(8,9)10;2-1-4-3;;;;/h2-12,15,17,19,22-23H,13-14,18H2,1H3,(H,33,35);5-12,16-17,19-20H,13-15H2,1-4H3,(H,30,32);2-9,12-13,15-16H,10-11,23H2,1H3,(H,25,27);2-11H,1H3;1-6H,(H,14,15);6-7H,4-5,10H2,1-3H3,(H,11,12);2-5H;2-5H,1H3;1,3H;1H;;;/q;;;;;;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride?

dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride has a molecular weight of 2937.62 g/mol, XLogP of 16.91, 28 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;tert-butyl N-(3-aminocyclobutyl)carbamate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-chloro-1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridine;4-chloro-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine;hydride;3-isocyanobenzenesulfonyl chloride;4-methylbenzenesulfonyl chloride;3-[[3-[[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[1-(4-methylphenyl)sulfonyl-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine;oxido formate;hydrochloride is sourced from PubChem (CID 167712077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).