1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone

C27H34N8O3 — CID 59605370

About 1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone

1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone (PubChem CID 59605370) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone
• PubChem CID: 59605370
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: 1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC(O)(c2nc3c(N4CCOCC4)nc(-n4c(C(C)C)nc5ccccc54)nc3n2C)C1
• InChI: InChI=1S/C27H34N8O3/c1-17(2)22-28-19-8-5-6-9-20(19)35(22)26-30-23-21(24(31-26)33-12-14-38-15-13-33)29-25(32(23)4)27(37)10-7-11-34(16-27)18(3)36/h5-6,8-9,17,37H,7,10-16H2,1-4H3
• InChIKey: LXXLXNKVJJQDIN-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone (CID 59605370) is 1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(O)(c2nc3c(N4CCOCC4)nc(-n4c(C(C)C)nc5ccccc54)nc3n2C)C1.

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

The InChIKey is LXXLXNKVJJQDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-17(2)22-28-19-8-5-6-9-20(19)35(22)26-30-23-21(24(31-26)33-12-14-38-15-13-33)29-25(32(23)4)27(37)10-7-11-34(16-27)18(3)36/h5-6,8-9,17,37H,7,10-16H2,1-4H3.

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

1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone has a molecular weight of 518.62 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59605370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).