4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

C111H119Br2ClN22O14S4 — CID 167541474

About 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (PubChem CID 167541474) has the molecular formula C111H119Br2ClN22O14S4 and a molecular weight of 2308.84 g/mol. Its IUPAC name is 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

Molecular Properties

• Compound Name: 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
• PubChem CID: 167541474
• Molecular Formula: C111H119Br2ClN22O14S4
• Molecular Weight: 2308.84 g/mol
• Exact Mass: 2304.62
• IUPAC Name: 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4ccnc(C)n4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1.Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1.Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.Cc1nccc(Br)n1.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1
• InChI: InChI=1S/C29H33N5O4S.C24H28BrN3O4S.C24H22N6O2S.C22H27N5O2.C7H4ClNO2S.C5H5BrN2/c1-18-6-8-22(9-7-18)39(36,37)34-13-11-23-27(24(17-31-28(23)34)25-10-12-30-19(2)32-25)33-21-14-20(15-21)16-26(35)38-29(3,4)5;1-15-5-7-18(8-6-15)33(30,31)28-10-9-19-22(20(25)14-26-23(19)28)27-17-11-16(12-17)13-21(29)32-24(2,3)4;1-15-26-8-6-22(29-15)21-13-28-24-20(5-7-27-24)23(21)30-18-9-17(10-18)14-33(31,32)19-4-2-3-16(11-19)12-25;1-13-23-8-6-18(26-13)17-12-25-21-16(5-7-24-21)20(17)27-15-9-14(10-15)11-19(28)29-22(2,3)4;1-9-6-3-2-4-7(5-6)12(8,10)11;1-4-7-3-2-5(6)8-4/h6-13,17,20-21H,14-16H2,1-5H3,(H,31,33);5-10,14,16-17H,11-13H2,1-4H3,(H,26,27);2-8,11,13,17-18H,9-10,14H2,1H3,(H2,27,28,30);5-8,12,14-15H,9-11H2,1-4H3,(H2,24,25,27);2-5H;2-3H,1H3
• InChIKey: BGDKRTGFMRNVND-UHFFFAOYSA-N
• XLogP: 22.36
• TPSA: 487.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2308.84
LogP ≤ 5	22.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The IUPAC name of 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (CID 167541474) is 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

What is the SMILES notation for 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The canonical SMILES for 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(-c4ccnc(C)n4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1.Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)n1.Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.Cc1nccc(Br)n1.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1.

What is the InChIKey of 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The InChIKey is BGDKRTGFMRNVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S.C24H28BrN3O4S.C24H22N6O2S.C22H27N5O2.C7H4ClNO2S.C5H5BrN2/c1-18-6-8-22(9-7-18)39(36,37)34-13-11-23-27(24(17-31-28(23)34)25-10-12-30-19(2)32-25)33-21-14-20(15-21)16-26(35)38-29(3,4)5;1-15-5-7-18(8-6-15)33(30,31)28-10-9-19-22(20(25)14-26-23(19)28)27-17-11-16(12-17)13-21(29)32-24(2,3)4;1-15-26-8-6-22(29-15)21-13-28-24-20(5-7-27-24)23(21)30-18-9-17(10-18)14-33(31,32)19-4-2-3-16(11-19)12-25;1-13-23-8-6-18(26-13)17-12-25-21-16(5-7-24-21)20(17)27-15-9-14(10-15)11-19(28)29-22(2,3)4;1-9-6-3-2-4-7(5-6)12(8,10)11;1-4-7-3-2-5(6)8-4/h6-13,17,20-21H,14-16H2,1-5H3,(H,31,33);5-10,14,16-17H,11-13H2,1-4H3,(H,26,27);2-8,11,13,17-18H,9-10,14H2,1H3,(H2,27,28,30);5-8,12,14-15H,9-11H2,1-4H3,(H2,24,25,27);2-5H;2-3H,1H3.

What are the key properties of 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile has a molecular weight of 2308.84 g/mol, XLogP of 22.36, 25 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-methylpyrimidine;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(2-methylpyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 167541474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).