tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C27H41N5O3SSi — CID 155634625

About tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 155634625) has the molecular formula C27H41N5O3SSi and a molecular weight of 543.81 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 155634625
• Molecular Formula: C27H41N5O3SSi
• Molecular Weight: 543.81 g/mol
• Exact Mass: 543.27
• IUPAC Name: tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ncc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)s1
• InChI: InChI=1S/C27H41N5O3SSi/c1-19-28-16-23(36-19)22-15-29-25-21(10-12-32(25)18-34-13-14-37(5,6)7)24(22)30-20-9-8-11-31(17-20)26(33)35-27(2,3)4/h10,12,15-16,20H,8-9,11,13-14,17-18H2,1-7H3,(H,29,30)/t20-/m1/s1
• InChIKey: NQRHJVSWEVYLOR-HXUWFJFHSA-N
• XLogP: 6.59
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.81
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 155634625) is tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is Cc1ncc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)s1.

What is the InChIKey of tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is NQRHJVSWEVYLOR-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H41N5O3SSi/c1-19-28-16-23(36-19)22-15-29-25-21(10-12-32(25)18-34-13-14-37(5,6)7)24(22)30-20-9-8-11-31(17-20)26(33)35-27(2,3)4/h10,12,15-16,20H,8-9,11,13-14,17-18H2,1-7H3,(H,29,30)/t20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 543.81 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-(2-methyl-1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155634625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).