2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone

C23H26N6O3 — CID 122349495

About 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122349495) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 122349495
• Molecular Formula: C23H26N6O3
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.21
• IUPAC Name: 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(OCC(=O)N2CCN(c3cc(Nc4cc(C)ccn4)ncn3)CC2)cc1
• InChI: InChI=1S/C23H26N6O3/c1-17-7-8-24-20(13-17)27-21-14-22(26-16-25-21)28-9-11-29(12-10-28)23(30)15-32-19-5-3-18(31-2)4-6-19/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,24,25,26,27)
• InChIKey: PPVJAYIBLXELPM-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122349495) is 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone is COc1ccc(OCC(=O)N2CCN(c3cc(Nc4cc(C)ccn4)ncn3)CC2)cc1.

What is the InChIKey of 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is PPVJAYIBLXELPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-17-7-8-24-20(13-17)27-21-14-22(26-16-25-21)28-9-11-29(12-10-28)23(30)15-32-19-5-3-18(31-2)4-6-19/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,24,25,26,27).

What are the key properties of 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 434.50 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122349495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).