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

C32H25F2N7O2S — CID 46886320

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

2,6-difluoro-N-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 46886320) has the molecular formula C32H25F2N7O2S and a molecular weight of 609.66 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-(3-morpholin-4-ylanilino)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-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• PubChem CID: 46886320
• Molecular Formula: C32H25F2N7O2S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2,6-difluoro-N-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1)c1c(F)cccc1F
• InChI: InChI=1S/C32H25F2N7O2S/c33-24-8-3-9-25(34)27(24)30(42)36-21-5-1-4-20(18-21)28-29(41-14-17-44-32(41)39-28)26-10-11-35-31(38-26)37-22-6-2-7-23(19-22)40-12-15-43-16-13-40/h1-11,14,17-19H,12-13,15-16H2,(H,36,42)(H,35,37,38)
• InChIKey: UGZVJMYKCCZXOJ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-(3-morpholin-4-ylanilino)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-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 46886320) is 2,6-difluoro-N-[3-[5-[2-(3-morpholin-4-ylanilino)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-morpholin-4-ylanilino)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-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1)c1c(F)cccc1F.

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

The InChIKey is UGZVJMYKCCZXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N7O2S/c33-24-8-3-9-25(34)27(24)30(42)36-21-5-1-4-20(18-21)28-29(41-14-17-44-32(41)39-28)26-10-11-35-31(38-26)37-22-6-2-7-23(19-22)40-12-15-43-16-13-40/h1-11,14,17-19H,12-13,15-16H2,(H,36,42)(H,35,37,38).

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

2,6-difluoro-N-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 609.66 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 46886320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).