About sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 159482515) has the molecular formula C114H161BBr3N28NaO17S14Si2
and a molecular weight of 2974.34 g/mol. Its IUPAC name is sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
Frequently Asked Questions
What is the IUPAC name of sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 159482515) is sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(B3OC(C)(C)C(C)(C)O3)cnc3c2ccn3COCC[Si](C)(C)C)C1.CC(C)(C)ON=O.CS(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)s1.CS(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)s1.CS(=O)c1cnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)s1.CS(=O)c1cnc(Br)s1.CSc1cnc(Br)s1.CSc1cnc(N)s1.C[S-].N#CCC(=O)O.Nc1ncc(Br)s1.[Na+].
What is the InChIKey of sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is LXEFXHKYZTTXNX-NHZRPPOFSA-M. The full InChI is InChI=1S/C29H49BN4O5Si.C27H41N5O4S2Si.C19H20N6O2S2.C16H19N5OS2.C4H4BrNOS2.C4H4BrNS2.C4H6N2S2.C4H9NO2.C3H3BrN2S.C3H3NO2.CH4S.Na/c1-27(2,3)37-26(35)33-14-11-12-21(19-33)32-24-22-13-15-34(20-36-16-17-40(8,9)10)25(22)31-18-23(24)30-38-28(4,5)29(6,7)39-30;1-27(2,3)36-26(33)31-11-8-9-19(17-31)30-23-20-10-12-32(18-35-13-14-39(5,6)7)24(20)28-15-21(23)25-29-16-22(37-25)38(4)34;1-29(27)16-10-23-19(28-16)14-9-22-18-13(5-7-21-18)17(14)24-12-3-2-8-25(11-12)15(26)4-6-20;1-24(22)13-9-20-16(23-13)12-8-19-15-11(4-6-18-15)14(12)21-10-3-2-5-17-7-10;1-9(7)3-2-6-4(5)8-3;2*1-7-3-2-6-4(5)8-3;1-4(2,3)7-5-6;4-2-1-6-3(5)7-2;4-2-1-3(5)6;1-2;/h13,15,18,21H,11-12,14,16-17,19-20H2,1-10H3,(H,31,32);10,12,15-16,19H,8-9,11,13-14,17-18H2,1-7H3,(H,28,30);5,7,9-10,12H,2-4,8,11H2,1H3,(H2,21,22,24);4,6,8-10,17H,2-3,5,7H2,1H3,(H2,18,19,21);2H,1H3;2H,1H3;2H,1H3,(H2,5,6);1-3H3;1H,(H2,5,6);1H2,(H,5,6);2H,1H3;/q;;;;;;;;;;;+1/p-1/t21-;19-,38?;12-,29?;10-,24?;;;;;;;;/m1111......../s1.
What are the key properties of sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 2974.34 g/mol, XLogP of 22.65, 31 rotatable bonds, 10 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bromo-5-methylsulfanyl-1,3-thiazole;2-bromo-5-methylsulfinyl-1,3-thiazole;5-bromo-1,3-thiazol-2-amine;tert-butyl (3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;tert-butyl nitrite;tert-butyl (3R)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid;methanethiolate;5-methylsulfanyl-1,3-thiazol-2-amine;5-(5-methylsulfinyl-1,3-thiazol-2-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(5-methylsulfinyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 159482515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).