2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol

C29H41N9O3 — CID 59605361

About 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 59605361) has the molecular formula C29H41N9O3 and a molecular weight of 563.71 g/mol. Its IUPAC name is 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
• PubChem CID: 59605361
• Molecular Formula: C29H41N9O3
• Molecular Weight: 563.71 g/mol
• Exact Mass: 563.33
• IUPAC Name: 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
• SMILES: COCCNc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
• InChI: InChI=1S/C29H41N9O3/c1-29(2,39)20-9-12-36(13-10-20)19-23-32-24-25(35(23)3)33-28(34-26(24)37-14-17-41-18-15-37)38-22-8-6-5-7-21(22)31-27(38)30-11-16-40-4/h5-8,20,39H,9-19H2,1-4H3,(H,30,31)
• InChIKey: QSBBOJQEFXFZBX-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 118.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?

The IUPAC name of 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 59605361) is 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?

The canonical SMILES for 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is COCCNc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1.

What is the InChIKey of 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?

The InChIKey is QSBBOJQEFXFZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N9O3/c1-29(2,39)20-9-12-36(13-10-20)19-23-32-24-25(35(23)3)33-28(34-26(24)37-14-17-41-18-15-37)38-22-8-6-5-7-21(22)31-27(38)30-11-16-40-4/h5-8,20,39H,9-19H2,1-4H3,(H,30,31).

What are the key properties of 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol?

2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 563.71 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 59605361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).