4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine

C28H35N9O2 — CID 67492561

About 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine

4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine (PubChem CID 67492561) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine
• PubChem CID: 67492561
• Molecular Formula: C28H35N9O2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.29
• IUPAC Name: 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine
• SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3C[C@@H]4C[C@H]3CN4C3COC3)n(C)c2n1
• InChI: InChI=1S/C28H35N9O2/c1-3-23-29-21-6-4-5-7-22(21)37(23)28-31-26-25(27(32-28)34-8-10-38-11-9-34)30-24(33(26)2)15-35-13-19-12-18(35)14-36(19)20-16-39-17-20/h4-7,18-20H,3,8-17H2,1-2H3/t18-,19-/m0/s1
• InChIKey: OGJOUNGHPKPYKJ-OALUTQOASA-N
• XLogP: 1.76
• TPSA: 89.60 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine?

The IUPAC name of 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine (CID 67492561) is 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine.

What is the SMILES notation for 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine?

The canonical SMILES for 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3C[C@@H]4C[C@H]3CN4C3COC3)n(C)c2n1.

What is the InChIKey of 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine?

The InChIKey is OGJOUNGHPKPYKJ-OALUTQOASA-N. The full InChI is InChI=1S/C28H35N9O2/c1-3-23-29-21-6-4-5-7-22(21)37(23)28-31-26-25(27(32-28)34-8-10-38-11-9-34)30-24(33(26)2)15-35-13-19-12-18(35)14-36(19)20-16-39-17-20/h4-7,18-20H,3,8-17H2,1-2H3/t18-,19-/m0/s1.

What are the key properties of 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine?

4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine has a molecular weight of 529.65 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-8-[[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]purin-6-yl]morpholine is sourced from PubChem (CID 67492561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).