4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

C25H25FN6O4S — CID 138631852

About 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 138631852) has the molecular formula C25H25FN6O4S and a molecular weight of 524.58 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
• PubChem CID: 138631852
• Molecular Formula: C25H25FN6O4S
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.16
• IUPAC Name: 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
• SMILES: C=C(O)/C=C\C=C(/C)c1nc2occn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(F)cc2)n1
• InChI: InChI=1S/C25H25FN6O4S/c1-17(5-3-6-18(2)33)22-23(32-15-16-36-25(32)31-22)21-11-14-28-24(30-21)27-12-4-13-29-37(34,35)20-9-7-19(26)8-10-20/h3,5-11,14-16,29,33H,2,4,12-13H2,1H3,(H,27,28,30)/b6-3-,17-5+
• InChIKey: QKIHVIWQTHBELJ-QYDLEFABSA-N
• XLogP: 4.34
• TPSA: 134.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 138631852) is 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is C=C(O)/C=C\C=C(/C)c1nc2occn2c1-c1ccnc(NCCCNS(=O)(=O)c2ccc(F)cc2)n1.

What is the InChIKey of 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

The InChIKey is QKIHVIWQTHBELJ-QYDLEFABSA-N. The full InChI is InChI=1S/C25H25FN6O4S/c1-17(5-3-6-18(2)33)22-23(32-15-16-36-25(32)31-22)21-11-14-28-24(30-21)27-12-4-13-29-37(34,35)20-9-7-19(26)8-10-20/h3,5-11,14-16,29,33H,2,4,12-13H2,1H3,(H,27,28,30)/b6-3-,17-5+.

What are the key properties of 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 524.58 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 138631852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).