5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

C33H26FN7O3S — CID 67006486

About 5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide

5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67006486) has the molecular formula C33H26FN7O3S and a molecular weight of 619.68 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• PubChem CID: 67006486
• Molecular Formula: C33H26FN7O3S
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.18
• IUPAC Name: 5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• SMILES: Cc1ccc(F)cc1C(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4=O)cc3)n2)c1
• InChI: InChI=1S/C33H26FN7O3S/c1-20-5-6-22(34)18-26(20)31(43)36-24-4-2-3-21(17-24)29-30(41-14-16-45-33(41)39-29)27-11-12-35-32(38-27)37-23-7-9-25(10-8-23)40-13-15-44-19-28(40)42/h2-12,14,16-18H,13,15,19H2,1H3,(H,36,43)(H,35,37,38)
• InChIKey: FKWJBCIISBJUBD-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67006486) is 5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

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

The canonical SMILES for 5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is Cc1ccc(F)cc1C(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4=O)cc3)n2)c1.

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

The InChIKey is FKWJBCIISBJUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN7O3S/c1-20-5-6-22(34)18-26(20)31(43)36-24-4-2-3-21(17-24)29-30(41-14-16-45-33(41)39-29)27-11-12-35-32(38-27)37-23-7-9-25(10-8-23)40-13-15-44-19-28(40)42/h2-12,14,16-18H,13,15,19H2,1H3,(H,36,43)(H,35,37,38).

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

5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 619.68 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-methyl-N-[3-[5-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67006486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).