2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid

C₃₀H₃₃N₇O₅ — CID 156541099

About 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid

2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 156541099) has the molecular formula C₃₀H₃₃N₇O₅ and a molecular weight of 571.64 g/mol. Its IUPAC name is 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 156541099
• Molecular Formula: C₃₀H₃₃N₇O₅
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.25
• IUPAC Name: 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid
• SMILES: CCOc1cccnc1OC1CCCN(c2cncc(Nc3ccnc(-c4cccc(OC(C)(C)C(=O)O)c4)n3)n2)C1
• InChI: InChI=1S/C30H33N7O5/c1-4-40-23-11-6-13-33-28(23)41-22-10-7-15-37(19-22)26-18-31-17-25(35-26)34-24-12-14-32-27(36-24)20-8-5-9-21(16-20)42-30(2,3)29(38)39/h5-6,8-9,11-14,16-18,22H,4,7,10,15,19H2,1-3H3,(H,38,39)(H,32,34,35,36)
• InChIKey: PSWRHGRYVODWED-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 144.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid (CID 156541099) is 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid is CCOc1cccnc1OC1CCCN(c2cncc(Nc3ccnc(-c4cccc(OC(C)(C)C(=O)O)c4)n3)n2)C1.

What is the InChIKey of 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid?

The InChIKey is PSWRHGRYVODWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O5/c1-4-40-23-11-6-13-33-28(23)41-22-10-7-15-37(19-22)26-18-31-17-25(35-26)34-24-12-14-32-27(36-24)20-8-5-9-21(16-20)42-30(2,3)29(38)39/h5-6,8-9,11-14,16-18,22H,4,7,10,15,19H2,1-3H3,(H,38,39)(H,32,34,35,36).

What are the key properties of 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid?

2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 571.64 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[6-[3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-2-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 156541099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156541099 — identifiers, structure, computed properties (public domain)

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