tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C58H81N15O4S2Si2 — CID 163537590

About tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 163537590) has the molecular formula C58H81N15O4S2Si2 and a molecular weight of 1172.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 163537590
• Molecular Formula: C58H81N15O4S2Si2
• Molecular Weight: 1172.69 g/mol
• Exact Mass: 1171.56
• IUPAC Name: tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: Cc1nsc(-c2ccc3c(-c4nc(NC5CCCCC5)ncc4C)cn(COCC[Si](C)(C)C)c3n2)n1.Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C)cn(COCC[Si](C)(C)C)c3n2)n1
• InChI: InChI=1S/C31H44N8O3SSi.C27H37N7OSSi/c1-20-16-32-29(34-22-10-9-13-38(17-22)30(40)42-31(3,4)5)36-26(20)24-18-39(19-41-14-15-44(6,7)8)27-23(24)11-12-25(35-27)28-33-21(2)37-43-28;1-18-15-28-27(30-20-9-7-6-8-10-20)32-24(18)22-16-34(17-35-13-14-37(3,4)5)25-21(22)11-12-23(31-25)26-29-19(2)33-36-26/h11-12,16,18,22H,9-10,13-15,17,19H2,1-8H3,(H,32,34,36);11-12,15-16,20H,6-10,13-14,17H2,1-5H3,(H,28,30,32)/t22-;/m0./s1
• InChIKey: DYIBUHHDOPIWGN-FTBISJDPSA-N
• XLogP: 13.44
• TPSA: 210.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.69
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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 tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 163537590) is tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The canonical SMILES for tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Cc1nsc(-c2ccc3c(-c4nc(NC5CCCCC5)ncc4C)cn(COCC[Si](C)(C)C)c3n2)n1.Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C)cn(COCC[Si](C)(C)C)c3n2)n1.

What is the InChIKey of tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The InChIKey is DYIBUHHDOPIWGN-FTBISJDPSA-N. The full InChI is InChI=1S/C31H44N8O3SSi.C27H37N7OSSi/c1-20-16-32-29(34-22-10-9-13-38(17-22)30(40)42-31(3,4)5)36-26(20)24-18-39(19-41-14-15-44(6,7)8)27-23(24)11-12-25(35-27)28-33-21(2)37-43-28;1-18-15-28-27(30-20-9-7-6-8-10-20)32-24(18)22-16-34(17-35-13-14-37(3,4)5)25-21(22)11-12-23(31-25)26-29-19(2)33-36-26/h11-12,16,18,22H,9-10,13-15,17,19H2,1-8H3,(H,32,34,36);11-12,15-16,20H,6-10,13-14,17H2,1-5H3,(H,28,30,32)/t22-;/m0./s1.

What are the key properties of tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 1172.69 g/mol, XLogP of 13.44, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 163537590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).