4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

C25H22F2N6O3S2 — CID 146501299

About 4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 146501299) has the molecular formula C25H22F2N6O3S2 and a molecular weight of 556.62 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
• PubChem CID: 146501299
• Molecular Formula: C25H22F2N6O3S2
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.12
• IUPAC Name: 4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
• SMILES: COc1cc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)ccc1F
• InChI: InChI=1S/C25H22F2N6O3S2/c1-36-21-15-16(3-8-19(21)27)22-23(33-13-14-37-25(33)32-22)20-9-12-29-24(31-20)28-10-2-11-30-38(34,35)18-6-4-17(26)5-7-18/h3-9,12-15,30H,2,10-11H2,1H3,(H,28,29,31)
• InChIKey: YAOFVMMROZDLAV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 146501299) is 4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

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

The canonical SMILES for 4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is COc1cc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)ccc1F.

What is the InChIKey of 4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

The InChIKey is YAOFVMMROZDLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O3S2/c1-36-21-15-16(3-8-19(21)27)22-23(33-13-14-37-25(33)32-22)20-9-12-29-24(31-20)28-10-2-11-30-38(34,35)18-6-4-17(26)5-7-18/h3-9,12-15,30H,2,10-11H2,1H3,(H,28,29,31).

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

4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 556.62 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 146501299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).