2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

C36H34F2N8O2S — CID 67005853

About 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67005853) has the molecular formula C36H34F2N8O2S and a molecular weight of 680.79 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• PubChem CID: 67005853
• Molecular Formula: C36H34F2N8O2S
• Molecular Weight: 680.79 g/mol
• Exact Mass: 680.25
• IUPAC Name: 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• SMILES: CN1CCN(CCCOc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)c2)CC1
• InChI: InChI=1S/C36H34F2N8O2S/c1-44-15-17-45(18-16-44)14-5-20-48-27-9-3-8-26(23-27)41-35-39-13-12-30(42-35)33-32(43-36-46(33)19-21-49-36)24-6-2-7-25(22-24)40-34(47)31-28(37)10-4-11-29(31)38/h2-4,6-13,19,21-23H,5,14-18,20H2,1H3,(H,40,47)(H,39,41,42)
• InChIKey: FTJJZMITFYSIJS-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?

The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67005853) is 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is CN1CCN(CCCOc2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)c2)CC1.

What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?

The InChIKey is FTJJZMITFYSIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N8O2S/c1-44-15-17-45(18-16-44)14-5-20-48-27-9-3-8-26(23-27)41-35-39-13-12-30(42-35)33-32(43-36-46(33)19-21-49-36)24-6-2-7-25(22-24)40-34(47)31-28(37)10-4-11-29(31)38/h2-4,6-13,19,21-23H,5,14-18,20H2,1H3,(H,40,47)(H,39,41,42).

What are the key properties of 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide?

2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 680.79 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[5-[2-[3-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67005853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).