3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid

C₃₂H₃₆N₆O₄ — CID 156540881

About 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid

3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 156540881) has the molecular formula C₃₂H₃₆N₆O₄ and a molecular weight of 568.68 g/mol. Its IUPAC name is 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid
• PubChem CID: 156540881
• Molecular Formula: C₃₂H₃₆N₆O₄
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.28
• IUPAC Name: 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid
• SMILES: CCOc1ccccc1OC1CCCN(c2cncc(Nc3nccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1
• InChI: InChI=1S/C32H36N6O4/c1-4-41-26-12-5-6-13-27(26)42-24-11-8-16-38(21-24)29-20-33-19-28(36-29)37-31-34-15-14-25(35-31)23-10-7-9-22(17-23)18-32(2,3)30(39)40/h5-7,9-10,12-15,17,19-20,24H,4,8,11,16,18,21H2,1-3H3,(H,39,40)(H,34,35,36,37)
• InChIKey: JXYIXMDLCRXHRP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 122.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid (CID 156540881) is 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid is CCOc1ccccc1OC1CCCN(c2cncc(Nc3nccc(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1.

What is the InChIKey of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?

The InChIKey is JXYIXMDLCRXHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-4-41-26-12-5-6-13-27(26)42-24-11-8-16-38(21-24)29-20-33-19-28(36-29)37-31-34-15-14-25(35-31)23-10-7-9-22(17-23)18-32(2,3)30(39)40/h5-7,9-10,12-15,17,19-20,24H,4,8,11,16,18,21H2,1-3H3,(H,39,40)(H,34,35,36,37).

What are the key properties of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?

3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 568.68 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156540881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156540881 — identifiers, structure, computed properties (public domain)

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