2-[4-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]oxyphenyl]acetic acid

C28H29N7O5 — CID 167409981

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

2-[4-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]oxyphenyl]acetic acid (PubChem CID 167409981) has the molecular formula C28H29N7O5 and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-[4-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]oxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]oxyphenyl]acetic acid
• PubChem CID: 167409981
• Molecular Formula: C28H29N7O5
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.22
• IUPAC Name: 2-[4-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]oxyphenyl]acetic acid
• SMILES: CCOc1cccnc1O[C@@H]1CCCN(c2cncc(Nc3nccc(Oc4ccc(CC(=O)O)cc4)n3)n2)C1
• InChI: InChI=1S/C28H29N7O5/c1-2-38-22-6-3-12-30-27(22)40-21-5-4-14-35(18-21)24-17-29-16-23(32-24)33-28-31-13-11-25(34-28)39-20-9-7-19(8-10-20)15-26(36)37/h3,6-13,16-17,21H,2,4-5,14-15,18H2,1H3,(H,36,37)(H,31,32,33,34)/t21-/m1/s1
• InChIKey: LQEGKTFQICODLK-OAQYLSRUSA-N
• XLogP: 4.27
• TPSA: 144.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]oxyphenyl]acetic acid (CID 167409981) is 2-[4-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]oxyphenyl]acetic acid.

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

The canonical SMILES for 2-[4-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]oxyphenyl]acetic acid is CCOc1cccnc1O[C@@H]1CCCN(c2cncc(Nc3nccc(Oc4ccc(CC(=O)O)cc4)n3)n2)C1.

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

The InChIKey is LQEGKTFQICODLK-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29N7O5/c1-2-38-22-6-3-12-30-27(22)40-21-5-4-14-35(18-21)24-17-29-16-23(32-24)33-28-31-13-11-25(34-28)39-20-9-7-19(8-10-20)15-26(36)37/h3,6-13,16-17,21H,2,4-5,14-15,18H2,1H3,(H,36,37)(H,31,32,33,34)/t21-/m1/s1.

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

2-[4-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]oxyphenyl]acetic acid has a molecular weight of 543.58 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[6-[(3R)-3-[(3-ethoxy-2-pyridinyl)oxy]piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 167409981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).