2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol

C27H36N8O3 — CID 56644633

About 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol

2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol (PubChem CID 56644633) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol
• PubChem CID: 56644633
• Molecular Formula: C27H36N8O3
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol
• SMILES: CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(CC(C)(C)O)C3)n(C)c2n1
• InChI: InChI=1S/C27H36N8O3/c1-17(2)22-28-19-8-6-7-9-20(19)35(22)25-30-23-21(24(31-25)34-10-12-37-13-11-34)29-26(32(23)5)38-18-14-33(15-18)16-27(3,4)36/h6-9,17-18,36H,10-16H2,1-5H3
• InChIKey: HAEHZFRVSIBFRV-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 106.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol?

The IUPAC name of 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol (CID 56644633) is 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol.

What is the SMILES notation for 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol?

The canonical SMILES for 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol is CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(CC(C)(C)O)C3)n(C)c2n1.

What is the InChIKey of 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol?

The InChIKey is HAEHZFRVSIBFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-17(2)22-28-19-8-6-7-9-20(19)35(22)25-30-23-21(24(31-25)34-10-12-37-13-11-34)29-26(32(23)5)38-18-14-33(15-18)16-27(3,4)36/h6-9,17-18,36H,10-16H2,1-5H3.

What are the key properties of 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol?

2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol has a molecular weight of 520.64 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]oxyazetidin-1-yl]propan-2-ol is sourced from PubChem (CID 56644633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).