9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine

C30H42N8O2 — CID 145405928

About 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine

9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine (PubChem CID 145405928) has the molecular formula C30H42N8O2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine
• PubChem CID: 145405928
• Molecular Formula: C30H42N8O2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.34
• IUPAC Name: 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine
• SMILES: COC(C)N(CC1CCC(n2cnc3c(N)ncnc32)O1)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C30H42N8O2/c1-18(39-5)37(15-22-8-11-26(40-22)38-17-34-27-28(31)32-16-33-29(27)38)21-12-19(13-21)6-10-25-35-23-9-7-20(30(2,3)4)14-24(23)36-25/h7,9,14,16-19,21-22,26H,6,8,10-13,15H2,1-5H3,(H,35,36)(H2,31,32,33)
• InChIKey: HCJBTYBCEISEPH-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 120.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine?

The IUPAC name of 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine (CID 145405928) is 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine.

What is the SMILES notation for 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine?

The canonical SMILES for 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine is COC(C)N(CC1CCC(n2cnc3c(N)ncnc32)O1)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.

What is the InChIKey of 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine?

The InChIKey is HCJBTYBCEISEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O2/c1-18(39-5)37(15-22-8-11-26(40-22)38-17-34-27-28(31)32-16-33-29(27)38)21-12-19(13-21)6-10-25-35-23-9-7-20(30(2,3)4)14-24(23)36-25/h7,9,14,16-19,21-22,26H,6,8,10-13,15H2,1-5H3,(H,35,36)(H2,31,32,33).

What are the key properties of 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine?

9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine has a molecular weight of 546.72 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 145405928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).