[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

C24H32FN7O4 — CID 157087553

About [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 157087553) has the molecular formula C24H32FN7O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

• Compound Name: [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
• PubChem CID: 157087553
• Molecular Formula: C24H32FN7O4
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.25
• IUPAC Name: [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
• SMILES: [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cnc(N4CC(OCCOC)C4)nc3)CC2)c1F
• InChI: InChI=1S/C24H32FN7O4/c1-34-9-10-35-19-14-32(15-19)24-28-12-18(13-29-24)30-5-7-31(8-6-30)20-4-2-3-17(23(20)25)16-36-22(33)11-21(26)27/h2-4,12-13,19H,5-11,14-16H2,1H3,(H3,26,27)
• InChIKey: AEGQYFOVHNVIMY-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 130.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?

The IUPAC name of [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 157087553) is [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.

What is the SMILES notation for [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?

The canonical SMILES for [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cnc(N4CC(OCCOC)C4)nc3)CC2)c1F.

What is the InChIKey of [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?

The InChIKey is AEGQYFOVHNVIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O4/c1-34-9-10-35-19-14-32(15-19)24-28-12-18(13-29-24)30-5-7-31(8-6-30)20-4-2-3-17(23(20)25)16-36-22(33)11-21(26)27/h2-4,12-13,19H,5-11,14-16H2,1H3,(H3,26,27).

What are the key properties of [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?

[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 501.56 g/mol, XLogP of 1.16, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 157087553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).