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

C34H30FN7O2S — CID 67006303

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

2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67006303) has the molecular formula C34H30FN7O2S and a molecular weight of 619.73 g/mol. Its IUPAC name is 2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• PubChem CID: 67006303
• Molecular Formula: C34H30FN7O2S
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.22
• IUPAC Name: 2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)c1)c1ccccc1F
• InChI: InChI=1S/C34H30FN7O2S/c35-28-10-2-1-9-27(28)32(43)37-26-8-4-6-24(22-26)30-31(42-17-20-45-34(42)40-30)29-11-13-36-33(39-29)38-25-7-3-5-23(21-25)12-14-41-15-18-44-19-16-41/h1-11,13,17,20-22H,12,14-16,18-19H2,(H,37,43)(H,36,38,39)
• InChIKey: JAMHMNLPCBSWRW-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67006303) is 2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)c1)c1ccccc1F.

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

The InChIKey is JAMHMNLPCBSWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O2S/c35-28-10-2-1-9-27(28)32(43)37-26-8-4-6-24(22-26)30-31(42-17-20-45-34(42)40-30)29-11-13-36-33(39-29)38-25-7-3-5-23(21-25)12-14-41-15-18-44-19-16-41/h1-11,13,17,20-22H,12,14-16,18-19H2,(H,37,43)(H,36,38,39).

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

2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 619.73 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67006303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).