N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine

C26H31FN10O4 — CID 166633864

About N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine

N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine (PubChem CID 166633864) has the molecular formula C26H31FN10O4 and a molecular weight of 566.60 g/mol. Its IUPAC name is N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

• Compound Name: N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
• PubChem CID: 166633864
• Molecular Formula: C26H31FN10O4
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.25
• IUPAC Name: N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
• SMILES: COCCOCCOc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)[nH]c2cc1F
• InChI: InChI=1S/C26H31FN10O4/c1-35-15-17(13-30-35)37-16-29-23-24(33-26(34-25(23)37)36-3-5-39-6-4-36)28-14-22-31-19-11-18(27)21(12-20(19)32-22)41-10-9-40-8-7-38-2/h11-13,15-16H,3-10,14H2,1-2H3,(H,31,32)(H,28,33,34)
• InChIKey: SIUIDAWJHAGUSX-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 142.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?

The IUPAC name of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine (CID 166633864) is N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine.

What is the SMILES notation for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?

The canonical SMILES for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine is COCCOCCOc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)[nH]c2cc1F.

What is the InChIKey of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?

The InChIKey is SIUIDAWJHAGUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN10O4/c1-35-15-17(13-30-35)37-16-29-23-24(33-26(34-25(23)37)36-3-5-39-6-4-36)28-14-22-31-19-11-18(27)21(12-20(19)32-22)41-10-9-40-8-7-38-2/h11-13,15-16H,3-10,14H2,1-2H3,(H,31,32)(H,28,33,34).

What are the key properties of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?

N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine has a molecular weight of 566.60 g/mol, XLogP of 2.05, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 166633864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).