(E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

C27H28FN5O6S — CID 59354526

About (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59354526) has the molecular formula C27H28FN5O6S and a molecular weight of 569.62 g/mol. Its IUPAC name is (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 59354526
• Molecular Formula: C27H28FN5O6S
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.17
• IUPAC Name: (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)nc2N2CCOCC2)c1
• InChI: InChI=1S/C27H28FN5O6S/c28-23-6-5-21(17-24(23)40(36,37)33-10-14-39-15-11-33)30-27-29-18-22(26(31-27)32-8-12-38-13-9-32)20-3-1-2-19(16-20)4-7-25(34)35/h1-7,16-18H,8-15H2,(H,34,35)(H,29,30,31)/b7-4+
• InChIKey: BFJWTBUQHPIREG-QPJJXVBHSA-N
• XLogP: 2.98
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59354526) is (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)nc2N2CCOCC2)c1.

What is the InChIKey of (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is BFJWTBUQHPIREG-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H28FN5O6S/c28-23-6-5-21(17-24(23)40(36,37)33-10-14-39-15-11-33)30-27-29-18-22(26(31-27)32-8-12-38-13-9-32)20-3-1-2-19(16-20)4-7-25(34)35/h1-7,16-18H,8-15H2,(H,34,35)(H,29,30,31)/b7-4+.

What are the key properties of (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?

(E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 569.62 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59354526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).