N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

C29H49N3O2Si2 — CID 142711063

About N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 142711063) has the molecular formula C29H49N3O2Si2 and a molecular weight of 527.90 g/mol. Its IUPAC name is N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 142711063
• Molecular Formula: C29H49N3O2Si2
• Molecular Weight: 527.90 g/mol
• Exact Mass: 527.34
• IUPAC Name: N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CC(C)(C)[Si](C)(C)OC12CC3CC(C1)C(Nc1ccnc4c1ccn4COCC[Si](C)(C)C)C(C3)C2
• InChI: InChI=1S/C29H49N3O2Si2/c1-28(2,3)36(7,8)34-29-17-21-15-22(18-29)26(23(16-21)19-29)31-25-9-11-30-27-24(25)10-12-32(27)20-33-13-14-35(4,5)6/h9-12,21-23,26H,13-20H2,1-8H3,(H,30,31)
• InChIKey: UUVCKEDGLDBSTK-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.90
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 142711063) is N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is CC(C)(C)[Si](C)(C)OC12CC3CC(C1)C(Nc1ccnc4c1ccn4COCC[Si](C)(C)C)C(C3)C2.

What is the InChIKey of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is UUVCKEDGLDBSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O2Si2/c1-28(2,3)36(7,8)34-29-17-21-15-22(18-29)26(23(16-21)19-29)31-25-9-11-30-27-24(25)10-12-32(27)20-33-13-14-35(4,5)6/h9-12,21-23,26H,13-20H2,1-8H3,(H,30,31).

What are the key properties of N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 527.90 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[tert-butyl(dimethyl)silyl]oxy-2-adamantyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 142711063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).