3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid

C25H31FN4O3 — CID 122594405

About 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid

3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid (PubChem CID 122594405) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid
• PubChem CID: 122594405
• Molecular Formula: C25H31FN4O3
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.24
• IUPAC Name: 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid
• SMILES: C=C(/C=C\C)C1(F)CN(c2ccc(C(CC)CC(=O)O)cc2Nc2cnc(OCC)nc2)C1
• InChI: InChI=1S/C25H31FN4O3/c1-5-8-17(4)25(26)15-30(16-25)22-10-9-19(18(6-2)12-23(31)32)11-21(22)29-20-13-27-24(28-14-20)33-7-3/h5,8-11,13-14,18,29H,4,6-7,12,15-16H2,1-3H3,(H,31,32)/b8-5-
• InChIKey: IWQMSQFOMKBBSA-YVMONPNESA-N
• XLogP: 5.25
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid?

The IUPAC name of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid (CID 122594405) is 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid.

What is the SMILES notation for 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid?

The canonical SMILES for 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid is C=C(/C=C\C)C1(F)CN(c2ccc(C(CC)CC(=O)O)cc2Nc2cnc(OCC)nc2)C1.

What is the InChIKey of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid?

The InChIKey is IWQMSQFOMKBBSA-YVMONPNESA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-5-8-17(4)25(26)15-30(16-25)22-10-9-19(18(6-2)12-23(31)32)11-21(22)29-20-13-27-24(28-14-20)33-7-3/h5,8-11,13-14,18,29H,4,6-7,12,15-16H2,1-3H3,(H,31,32)/b8-5-.

What are the key properties of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid?

3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid has a molecular weight of 454.55 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[3-fluoro-3-[(3Z)-penta-1,3-dien-2-yl]azetidin-1-yl]phenyl]pentanoic acid is sourced from PubChem (CID 122594405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).