2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile

C25H22N8O — CID 135820485

About 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile

2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile (PubChem CID 135820485) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile
• PubChem CID: 135820485
• Molecular Formula: C25H22N8O
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.19
• IUPAC Name: 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile
• SMILES: CN1CCN(c2ccc3nc(-c4n[nH]c5ccc(Oc6ncccc6C#N)cc45)[nH]c3c2)CC1
• InChI: InChI=1S/C25H22N8O/c1-32-9-11-33(12-10-32)17-4-6-21-22(13-17)29-24(28-21)23-19-14-18(5-7-20(19)30-31-23)34-25-16(15-26)3-2-8-27-25/h2-8,13-14H,9-12H2,1H3,(H,28,29)(H,30,31)
• InChIKey: YOTJYFRIIJFHNA-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 109.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile?

The IUPAC name of 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile (CID 135820485) is 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile?

The canonical SMILES for 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile is CN1CCN(c2ccc3nc(-c4n[nH]c5ccc(Oc6ncccc6C#N)cc45)[nH]c3c2)CC1.

What is the InChIKey of 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile?

The InChIKey is YOTJYFRIIJFHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-32-9-11-33(12-10-32)17-4-6-21-22(13-17)29-24(28-21)23-19-14-18(5-7-20(19)30-31-23)34-25-16(15-26)3-2-8-27-25/h2-8,13-14H,9-12H2,1H3,(H,28,29)(H,30,31).

What are the key properties of 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile?

2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 450.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 135820485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).