4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one

C₂₈H₃₀FN₉O — CID 177184851

About 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one

4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184851) has the molecular formula C₂₈H₃₀FN₉O and a molecular weight of 527.61 g/mol. Its IUPAC name is 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 177184851
• Molecular Formula: C₂₈H₃₀FN₉O
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.26
• IUPAC Name: 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
• SMILES: Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(NC(C)(C)C)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
• InChI: InChI=1S/C28H30FN9O/c1-28(2,3)33-21-8-17(9-23-25(21)37(7)27(39)36(23)6)38-22-11-19(29)18(16-12-31-35(5)14-16)10-20(22)32-26(38)24-13-30-15-34(24)4/h8-15,33H,1-7H3
• InChIKey: XHDIVMXBWJHHJO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one (CID 177184851) is 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one.

What is the SMILES notation for 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one is Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(NC(C)(C)C)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1.

What is the InChIKey of 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?

The InChIKey is XHDIVMXBWJHHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O/c1-28(2,3)33-21-8-17(9-23-25(21)37(7)27(39)36(23)6)38-22-11-19(29)18(16-12-31-35(5)14-16)10-20(22)32-26(38)24-13-30-15-34(24)4/h8-15,33H,1-7H3.

What are the key properties of 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?

4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 527.61 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177184851 — identifiers, structure, computed properties (public domain)

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