[3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

C21H25BN8O3 — CID 140755723

About [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

[3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755723) has the molecular formula C21H25BN8O3 and a molecular weight of 448.30 g/mol. Its IUPAC name is [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 140755723
• Molecular Formula: C21H25BN8O3
• Molecular Weight: 448.30 g/mol
• Exact Mass: 448.21
• IUPAC Name: [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
• SMILES: COc1nc2c(CN)cccc2n1-c1nnc(N(C)C)c(NCc2cccc(B(O)O)c2)n1
• InChI: InChI=1S/C21H25BN8O3/c1-29(2)19-18(24-12-13-6-4-8-15(10-13)22(31)32)26-20(28-27-19)30-16-9-5-7-14(11-23)17(16)25-21(30)33-3/h4-10,31-32H,11-12,23H2,1-3H3,(H,24,26,28)
• InChIKey: GTYFQWGWTOKLQC-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 147.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.30
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (CID 140755723) is [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is COc1nc2c(CN)cccc2n1-c1nnc(N(C)C)c(NCc2cccc(B(O)O)c2)n1.

What is the InChIKey of [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is GTYFQWGWTOKLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN8O3/c1-29(2)19-18(24-12-13-6-4-8-15(10-13)22(31)32)26-20(28-27-19)30-16-9-5-7-14(11-23)17(16)25-21(30)33-3/h4-10,31-32H,11-12,23H2,1-3H3,(H,24,26,28).

What are the key properties of [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?

[3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 448.30 g/mol, XLogP of 0.04, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).