3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid

C29H37N7O4 — CID 156541107

About 3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid (PubChem CID 156541107) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid
• PubChem CID: 156541107
• Molecular Formula: C29H37N7O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.29
• IUPAC Name: 3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid
• SMILES: CCOc1ccccc1O[C@@H]1CCCN(c2cncc(Nc3nccc(N4CCC[C@@H](CCC(=O)O)C4)n3)n2)C1
• InChI: InChI=1S/C29H37N7O4/c1-2-39-23-9-3-4-10-24(23)40-22-8-6-16-36(20-22)27-18-30-17-25(32-27)33-29-31-14-13-26(34-29)35-15-5-7-21(19-35)11-12-28(37)38/h3-4,9-10,13-14,17-18,21-22H,2,5-8,11-12,15-16,19-20H2,1H3,(H,37,38)(H,31,32,33,34)/t21-,22+/m0/s1
• InChIKey: XMWBUKANCMQQOJ-FCHUYYIVSA-N
• XLogP: 4.54
• TPSA: 125.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid (CID 156541107) is 3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(Nc3nccc(N4CCC[C@@H](CCC(=O)O)C4)n3)n2)C1.

What is the InChIKey of 3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid?

The InChIKey is XMWBUKANCMQQOJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-2-39-23-9-3-4-10-24(23)40-22-8-6-16-36(20-22)27-18-30-17-25(32-27)33-29-31-14-13-26(34-29)35-15-5-7-21(19-35)11-12-28(37)38/h3-4,9-10,13-14,17-18,21-22H,2,5-8,11-12,15-16,19-20H2,1H3,(H,37,38)(H,31,32,33,34)/t21-,22+/m0/s1.

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

3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid has a molecular weight of 547.66 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]pyrimidin-4-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 156541107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).