[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone

C28H32N8O3 — CID 69087864

About [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone

[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone (PubChem CID 69087864) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone
• PubChem CID: 69087864
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone
• SMILES: C=C(O)C1CCN(C(=O)c2nc3c(N4CCOCC4)nc(-n4c(C5CC5)nc5ccccc54)nc3n2C)CC1
• InChI: InChI=1S/C28H32N8O3/c1-17(37)18-9-11-35(12-10-18)27(38)26-30-22-24(33(26)2)31-28(32-25(22)34-13-15-39-16-14-34)36-21-6-4-3-5-20(21)29-23(36)19-7-8-19/h3-6,18-19,37H,1,7-16H2,2H3
• InChIKey: GRZKPAQYUYXREK-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone?

The IUPAC name of [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone (CID 69087864) is [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone.

What is the SMILES notation for [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone?

The canonical SMILES for [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone is C=C(O)C1CCN(C(=O)c2nc3c(N4CCOCC4)nc(-n4c(C5CC5)nc5ccccc54)nc3n2C)CC1.

What is the InChIKey of [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone?

The InChIKey is GRZKPAQYUYXREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-17(37)18-9-11-35(12-10-18)27(38)26-30-22-24(33(26)2)31-28(32-25(22)34-13-15-39-16-14-34)36-21-6-4-3-5-20(21)29-23(36)19-7-8-19/h3-6,18-19,37H,1,7-16H2,2H3.

What are the key properties of [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone?

[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone has a molecular weight of 528.62 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 69087864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).