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

C66H84N22O8SSi — CID 157439406

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

5-(2-aminopyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid (PubChem CID 157439406) has the molecular formula C66H84N22O8SSi and a molecular weight of 1373.70 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid.

Molecular Properties

• Compound Name: 5-(2-aminopyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid
• PubChem CID: 157439406
• Molecular Formula: C66H84N22O8SSi
• Molecular Weight: 1373.70 g/mol
• Exact Mass: 1372.63
• IUPAC Name: 5-(2-aminopyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ccnc(S(C)(=O)=O)n3)cnc3c2ccn3COCC[Si](C)(C)C)C1.N#CCC(=O)N1CCC[C@@H](Nc2c(-c3ccnc(N)n3)cnc3[nH]ccc23)C1.N#CCC(=O)O.Nc1nccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)n1
• InChI: InChI=1S/C28H42N6O5SSi.C19H20N8O.C16H19N7.C3H3NO2/c1-28(2,3)39-27(35)33-13-8-9-20(18-33)31-24-21-11-14-34(19-38-15-16-41(5,6)7)25(21)30-17-22(24)23-10-12-29-26(32-23)40(4,36)37;20-6-3-16(28)27-9-1-2-12(11-27)25-17-13-4-7-22-18(13)24-10-14(17)15-5-8-23-19(21)26-15;17-16-20-7-4-13(23-16)12-9-21-15-11(3-6-19-15)14(12)22-10-2-1-5-18-8-10;4-2-1-3(5)6/h10-12,14,17,20H,8-9,13,15-16,18-19H2,1-7H3,(H,30,31);4-5,7-8,10,12H,1-3,9,11H2,(H2,21,23,26)(H2,22,24,25);3-4,6-7,9-10,18H,1-2,5,8H2,(H2,17,20,23)(H2,19,21,22);1H2,(H,5,6)/t20-;12-;10-;/m111./s1
• InChIKey: BRMISEVGPAFOSA-PCKWFYDTSA-N
• XLogP: 8.69
• TPSA: 430.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.70
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid (CID 157439406) is 5-(2-aminopyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid.

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

The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ccnc(S(C)(=O)=O)n3)cnc3c2ccn3COCC[Si](C)(C)C)C1.N#CCC(=O)N1CCC[C@@H](Nc2c(-c3ccnc(N)n3)cnc3[nH]ccc23)C1.N#CCC(=O)O.Nc1nccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCNC2)n1.

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

The InChIKey is BRMISEVGPAFOSA-PCKWFYDTSA-N. The full InChI is InChI=1S/C28H42N6O5SSi.C19H20N8O.C16H19N7.C3H3NO2/c1-28(2,3)39-27(35)33-13-8-9-20(18-33)31-24-21-11-14-34(19-38-15-16-41(5,6)7)25(21)30-17-22(24)23-10-12-29-26(32-23)40(4,36)37;20-6-3-16(28)27-9-1-2-12(11-27)25-17-13-4-7-22-18(13)24-10-14(17)15-5-8-23-19(21)26-15;17-16-20-7-4-13(23-16)12-9-21-15-11(3-6-19-15)14(12)22-10-2-1-5-18-8-10;4-2-1-3(5)6/h10-12,14,17,20H,8-9,13,15-16,18-19H2,1-7H3,(H,30,31);4-5,7-8,10,12H,1-3,9,11H2,(H2,21,23,26)(H2,22,24,25);3-4,6-7,9-10,18H,1-2,5,8H2,(H2,17,20,23)(H2,19,21,22);1H2,(H,5,6)/t20-;12-;10-;/m111./s1.

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

5-(2-aminopyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid has a molecular weight of 1373.70 g/mol, XLogP of 8.69, 17 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminopyrimidin-4-yl)-N-[(3R)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[(3R)-3-[[5-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile;tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate;2-cyanoacetic acid is sourced from PubChem (CID 157439406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).