4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile

C24H24N6O2 — CID 167429022

About 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile

4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile (PubChem CID 167429022) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile
• PubChem CID: 167429022
• Molecular Formula: C24H24N6O2
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.20
• IUPAC Name: 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile
• SMILES: Cc1cc(Oc2cc(C#N)ccc2-c2ccc(CCN)cn2)cc(N2CCNC(=O)C2)n1
• InChI: InChI=1S/C24H24N6O2/c1-16-10-19(12-23(29-16)30-9-8-27-24(31)15-30)32-22-11-18(13-26)2-4-20(22)21-5-3-17(6-7-25)14-28-21/h2-5,10-12,14H,6-9,15,25H2,1H3,(H,27,31)
• InChIKey: AIVGSNAKMHNZCG-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 117.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile?

The IUPAC name of 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile (CID 167429022) is 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile.

What is the SMILES notation for 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile?

The canonical SMILES for 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile is Cc1cc(Oc2cc(C#N)ccc2-c2ccc(CCN)cn2)cc(N2CCNC(=O)C2)n1.

What is the InChIKey of 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile?

The InChIKey is AIVGSNAKMHNZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-10-19(12-23(29-16)30-9-8-27-24(31)15-30)32-22-11-18(13-26)2-4-20(22)21-5-3-17(6-7-25)14-28-21/h2-5,10-12,14H,6-9,15,25H2,1H3,(H,27,31).

What are the key properties of 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile?

4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile has a molecular weight of 428.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-aminoethyl)-2-pyridinyl]-3-[[2-methyl-6-(3-oxopiperazin-1-yl)-4-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 167429022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).