tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C44H62N10O5S3Si — CID 167536306

About tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 167536306) has the molecular formula C44H62N10O5S3Si and a molecular weight of 935.33 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 167536306
• Molecular Formula: C44H62N10O5S3Si
• Molecular Weight: 935.33 g/mol
• Exact Mass: 934.38
• IUPAC Name: tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CCCS(=O)(=O)CC1CC(Nc2c(-c3nnc(C)s3)cnc3[nH]ccc23)C1.Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)s1
• InChI: InChI=1S/C26H39N5O3SSi.C18H23N5O2S2/c1-17-29-30-25(35-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)34-26(2,3)4;1-3-6-27(24,25)10-12-7-13(8-12)21-16-14-4-5-19-17(14)20-9-15(16)18-23-22-11(2)26-18/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28);4-5,9,12-13H,3,6-8,10H2,1-2H3,(H2,19,20,21)
• InChIKey: APLRLTIDAQKUGX-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 191.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.33
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 167536306) is tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is CCCS(=O)(=O)CC1CC(Nc2c(-c3nnc(C)s3)cnc3[nH]ccc23)C1.Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)s1.

What is the InChIKey of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is APLRLTIDAQKUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3SSi.C18H23N5O2S2/c1-17-29-30-25(35-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)34-26(2,3)4;1-3-6-27(24,25)10-12-7-13(8-12)21-16-14-4-5-19-17(14)20-9-15(16)18-23-22-11(2)26-18/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28);4-5,9,12-13H,3,6-8,10H2,1-2H3,(H2,19,20,21).

What are the key properties of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 935.33 g/mol, XLogP of 9.50, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 167536306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).