3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine

C25H25BN8O — CID 159522374

About 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine

3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine (PubChem CID 159522374) has the molecular formula C25H25BN8O and a molecular weight of 464.34 g/mol. Its IUPAC name is 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine.

Molecular Properties

• Compound Name: 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine
• PubChem CID: 159522374
• Molecular Formula: C25H25BN8O
• Molecular Weight: 464.34 g/mol
• Exact Mass: 464.22
• IUPAC Name: 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine
• SMILES: CB1OC(CN)c2cc(NCc3nc(-c4ccc5ncnn5c4)c(-c4cccc(C)n4)[nH]3)ccc21
• InChI: InChI=1S/C25H25BN8O/c1-15-4-3-5-20(31-15)25-24(16-6-9-23-29-14-30-34(23)13-16)32-22(33-25)12-28-17-7-8-19-18(10-17)21(11-27)35-26(19)2/h3-10,13-14,21,28H,11-12,27H2,1-2H3,(H,32,33)
• InChIKey: CEIJSJMRSVWINQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 119.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.34
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine?

The IUPAC name of 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine (CID 159522374) is 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine.

What is the SMILES notation for 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine?

The canonical SMILES for 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine is CB1OC(CN)c2cc(NCc3nc(-c4ccc5ncnn5c4)c(-c4cccc(C)n4)[nH]3)ccc21.

What is the InChIKey of 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine?

The InChIKey is CEIJSJMRSVWINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BN8O/c1-15-4-3-5-20(31-15)25-24(16-6-9-23-29-14-30-34(23)13-16)32-22(33-25)12-28-17-7-8-19-18(10-17)21(11-27)35-26(19)2/h3-10,13-14,21,28H,11-12,27H2,1-2H3,(H,32,33).

What are the key properties of 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine?

3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine has a molecular weight of 464.34 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine is sourced from PubChem (CID 159522374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).