2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide

C29H44N8O2Si — CID 177165643

About 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide

2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide (PubChem CID 177165643) has the molecular formula C29H44N8O2Si and a molecular weight of 564.81 g/mol. Its IUPAC name is 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide
• PubChem CID: 177165643
• Molecular Formula: C29H44N8O2Si
• Molecular Weight: 564.81 g/mol
• Exact Mass: 564.34
• IUPAC Name: 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide
• SMILES: CNc1nc(Nc2cccc(CN3CCCC(O[Si](C)(C)C(C)(C)C)C3)c2)nc2c1ncn2C(=O)NC1CCC1
• InChI: InChI=1S/C29H44N8O2Si/c1-29(2,3)40(5,6)39-23-14-9-15-36(18-23)17-20-10-7-13-22(16-20)32-27-34-25(30-4)24-26(35-27)37(19-31-24)28(38)33-21-11-8-12-21/h7,10,13,16,19,21,23H,8-9,11-12,14-15,17-18H2,1-6H3,(H,33,38)(H2,30,32,34,35)
• InChIKey: GADNZTQANYSKOT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.81
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide?

The IUPAC name of 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide (CID 177165643) is 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide.

What is the SMILES notation for 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide?

The canonical SMILES for 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide is CNc1nc(Nc2cccc(CN3CCCC(O[Si](C)(C)C(C)(C)C)C3)c2)nc2c1ncn2C(=O)NC1CCC1.

What is the InChIKey of 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide?

The InChIKey is GADNZTQANYSKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N8O2Si/c1-29(2,3)40(5,6)39-23-14-9-15-36(18-23)17-20-10-7-13-22(16-20)32-27-34-25(30-4)24-26(35-27)37(19-31-24)28(38)33-21-11-8-12-21/h7,10,13,16,19,21,23H,8-9,11-12,14-15,17-18H2,1-6H3,(H,33,38)(H2,30,32,34,35).

What are the key properties of 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide?

2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide has a molecular weight of 564.81 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]methyl]anilino]-N-cyclobutyl-6-(methylamino)purine-9-carboxamide is sourced from PubChem (CID 177165643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).