3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

C26H29N5OSi — CID 171496183

About 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine

3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (PubChem CID 171496183) has the molecular formula C26H29N5OSi and a molecular weight of 455.64 g/mol. Its IUPAC name is 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• PubChem CID: 171496183
• Molecular Formula: C26H29N5OSi
• Molecular Weight: 455.64 g/mol
• Exact Mass: 455.21
• IUPAC Name: 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
• SMILES: C#Cc1ccc2nc(-c3cccnc3N)n(-c3ccc(CO[Si](C)(C)C(C)(C)C)cc3)c2n1
• InChI: InChI=1S/C26H29N5OSi/c1-7-19-12-15-22-25(29-19)31(24(30-22)21-9-8-16-28-23(21)27)20-13-10-18(11-14-20)17-32-33(5,6)26(2,3)4/h1,8-16H,17H2,2-6H3,(H2,27,28)
• InChIKey: VSGVGCKUFZFJTG-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 78.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The IUPAC name of 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine (CID 171496183) is 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine.

What is the SMILES notation for 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The canonical SMILES for 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is C#Cc1ccc2nc(-c3cccnc3N)n(-c3ccc(CO[Si](C)(C)C(C)(C)C)cc3)c2n1.

What is the InChIKey of 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

The InChIKey is VSGVGCKUFZFJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OSi/c1-7-19-12-15-22-25(29-19)31(24(30-22)21-9-8-16-28-23(21)27)20-13-10-18(11-14-20)17-32-33(5,6)26(2,3)4/h1,8-16H,17H2,2-6H3,(H2,27,28).

What are the key properties of 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine?

3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine has a molecular weight of 455.64 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-ethynylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 171496183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).