3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid

C32H35FN6O4 — CID 156540934

About 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid

3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 156540934) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-5-fluoropyrimidin-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]-5-fluoropyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid
• PubChem CID: 156540934
• Molecular Formula: C32H35FN6O4
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.27
• IUPAC Name: 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid
• SMILES: CCOc1ccccc1OC1CCCN(c2cncc(Nc3ncc(F)c(-c4cccc(CC(C)(C)C(=O)O)c4)n3)n2)C1
• InChI: InChI=1S/C32H35FN6O4/c1-4-42-25-12-5-6-13-26(25)43-23-11-8-14-39(20-23)28-19-34-18-27(36-28)37-31-35-17-24(33)29(38-31)22-10-7-9-21(15-22)16-32(2,3)30(40)41/h5-7,9-10,12-13,15,17-19,23H,4,8,11,14,16,20H2,1-3H3,(H,40,41)(H,35,36,37,38)
• InChIKey: WXQBEQVFXUJGNH-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 122.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	5.92
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]-5-fluoropyrimidin-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]-5-fluoropyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid (CID 156540934) is 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-5-fluoropyrimidin-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]-5-fluoropyrimidin-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]-5-fluoropyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid is CCOc1ccccc1OC1CCCN(c2cncc(Nc3ncc(F)c(-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]-5-fluoropyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?

The InChIKey is WXQBEQVFXUJGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-4-42-25-12-5-6-13-26(25)43-23-11-8-14-39(20-23)28-19-34-18-27(36-28)37-31-35-17-24(33)29(38-31)22-10-7-9-21(15-22)16-32(2,3)30(40)41/h5-7,9-10,12-13,15,17-19,23H,4,8,11,14,16,20H2,1-3H3,(H,40,41)(H,35,36,37,38).

What are the key properties of 3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid?

3-[3-[2-[[6-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-5-fluoropyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 586.67 g/mol, XLogP of 5.92, 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]-5-fluoropyrimidin-4-yl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 156540934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).