tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C102H140BClN26O11S4Si2 — CID 161198181

About tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 161198181) has the molecular formula C102H140BClN26O11S4Si2 and a molecular weight of 2137.12 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 161198181
• Molecular Formula: C102H140BClN26O11S4Si2
• Molecular Weight: 2137.12 g/mol
• Exact Mass: 2134.94
• IUPAC Name: tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(B3OC(C)(C)C(C)(C)O3)cnc3c2ccn3COCC[Si](C)(C)C)C1.CSc1nccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1.CSc1nccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)n1.CSc1nccc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.CSc1nccc(Cl)n1.[C-]#[N+]CC(=O)O
• InChI: InChI=1S/C29H49BN4O5Si.C28H42N6O3SSi.C20H21N7OS.C17H20N6S.C5H5ClN2S.C3H3NO2/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;1-28(2,3)37-27(35)33-13-8-9-20(18-33)31-24-21-11-14-34(19-36-15-16-39(5,6)7)25(21)30-17-22(24)23-10-12-29-26(32-23)38-4;1-29-20-23-9-6-16(26-20)15-11-24-19-14(5-8-22-19)18(15)25-13-3-2-10-27(12-13)17(28)4-7-21;1-24-17-20-8-5-14(23-17)13-10-21-16-12(4-7-19-16)15(13)22-11-3-2-6-18-9-11;1-9-5-7-3-2-4(6)8-5;1-4-2-3(5)6/h13,15,18,21H,11-12,14,16-17,19-20H2,1-10H3,(H,31,32);10-12,14,17,20H,8-9,13,15-16,18-19H2,1-7H3,(H,30,31);5-6,8-9,11,13H,2-4,10,12H2,1H3,(H2,22,24,25);4-5,7-8,10-11,18H,2-3,6,9H2,1H3,(H2,19,21,22);2-3H,1H3;2H2,(H,5,6)/t21-;20-;13-;11-;;/m1111../s1
• InChIKey: UUQAOFNBCPIKRD-SUFBOUAISA-N
• XLogP: 19.60
• TPSA: 438.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2137.12
LogP ≤ 5	19.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 161198181) is tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-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.CSc1nccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1.CSc1nccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)n1.CSc1nccc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.CSc1nccc(Cl)n1.[C-]#[N+]CC(=O)O.

What is the InChIKey of tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is UUQAOFNBCPIKRD-SUFBOUAISA-N. The full InChI is InChI=1S/C29H49BN4O5Si.C28H42N6O3SSi.C20H21N7OS.C17H20N6S.C5H5ClN2S.C3H3NO2/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;1-28(2,3)37-27(35)33-13-8-9-20(18-33)31-24-21-11-14-34(19-36-15-16-39(5,6)7)25(21)30-17-22(24)23-10-12-29-26(32-23)38-4;1-29-20-23-9-6-16(26-20)15-11-24-19-14(5-8-22-19)18(15)25-13-3-2-10-27(12-13)17(28)4-7-21;1-24-17-20-8-5-14(23-17)13-10-21-16-12(4-7-19-16)15(13)22-11-3-2-6-18-9-11;1-9-5-7-3-2-4(6)8-5;1-4-2-3(5)6/h13,15,18,21H,11-12,14,16-17,19-20H2,1-10H3,(H,31,32);10-12,14,17,20H,8-9,13,15-16,18-19H2,1-7H3,(H,30,31);5-6,8-9,11,13H,2-4,10,12H2,1H3,(H2,22,24,25);4-5,7-8,10-11,18H,2-3,6,9H2,1H3,(H2,19,21,22);2-3H,1H3;2H2,(H,5,6)/t21-;20-;13-;11-;;/m1111../s1.

What are the key properties of tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 2137.12 g/mol, XLogP of 19.60, 28 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;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;4-chloro-2-methylsulfanylpyrimidine;2-isocyanoacetic acid;5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 161198181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).