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

C25H22N8O — CID 135819884

IUPAC2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile
SMILESCN1CCN(c2ccc3nc(-c4n[nH]c5cc(Oc6ncccc6C#N)ccc45)[nH]c3c2)CC1
InChIInChI=1S/C25H22N8O/c1-32-9-11-33(12-10-32)17-4-7-20-22(13-17)29-24(28-20)23-19-6-5-18(14-21(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)
InChIKeyVDADDAKBMKKEOY-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.92
Rot. Bonds4

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

2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile (PubChem CID 135819884) 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-6-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile
PubChem CID135819884
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC Name2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile
SMILESCN1CCN(c2ccc3nc(-c4n[nH]c5cc(Oc6ncccc6C#N)ccc45)[nH]c3c2)CC1
InChIInChI=1S/C25H22N8O/c1-32-9-11-33(12-10-32)17-4-7-20-22(13-17)29-24(28-20)23-19-6-5-18(14-21(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)
InChIKeyVDADDAKBMKKEOY-UHFFFAOYSA-N
XLogP3.92
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile (CID 135819884) is 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile is CN1CCN(c2ccc3nc(-c4n[nH]c5cc(Oc6ncccc6C#N)ccc45)[nH]c3c2)CC1.
What is the InChIKey of 2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is VDADDAKBMKKEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-32-9-11-33(12-10-32)17-4-7-20-22(13-17)29-24(28-20)23-19-6-5-18(14-21(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-6-yl]oxy]pyridine-3-carbonitrile?
2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-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-6-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 135819884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).