1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol

C29H40N8O3 — CID 59606040

About 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol

1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol (PubChem CID 59606040) has the molecular formula C29H40N8O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol
• PubChem CID: 59606040
• Molecular Formula: C29H40N8O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.32
• IUPAC Name: 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol
• SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(OC)CCCN(CC(C)(C)O)C3)n(C)c2n1
• InChI: InChI=1S/C29H40N8O3/c1-6-22-30-20-10-7-8-11-21(20)37(22)27-32-24-23(25(33-27)36-14-16-40-17-15-36)31-26(34(24)4)29(39-5)12-9-13-35(19-29)18-28(2,3)38/h7-8,10-11,38H,6,9,12-19H2,1-5H3
• InChIKey: XXQAEUXHEVTPST-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 106.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol (CID 59606040) is 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(OC)CCCN(CC(C)(C)O)C3)n(C)c2n1.

What is the InChIKey of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol?

The InChIKey is XXQAEUXHEVTPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3/c1-6-22-30-20-10-7-8-11-21(20)37(22)27-32-24-23(25(33-27)36-14-16-40-17-15-36)31-26(34(24)4)29(39-5)12-9-13-35(19-29)18-28(2,3)38/h7-8,10-11,38H,6,9,12-19H2,1-5H3.

What are the key properties of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol?

1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 548.69 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxypiperidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 59606040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).