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

C32H27FN8O2S — CID 67005614

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

1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea (PubChem CID 67005614) has the molecular formula C32H27FN8O2S and a molecular weight of 606.69 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
• PubChem CID: 67005614
• Molecular Formula: C32H27FN8O2S
• Molecular Weight: 606.69 g/mol
• Exact Mass: 606.20
• IUPAC Name: 1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea
• SMILES: O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1)Nc1ccccc1F
• InChI: InChI=1S/C32H27FN8O2S/c33-25-9-1-2-10-26(25)38-31(42)36-22-6-3-5-21(19-22)28-29(41-15-18-44-32(41)39-28)27-11-12-34-30(37-27)35-23-7-4-8-24(20-23)40-13-16-43-17-14-40/h1-12,15,18-20H,13-14,16-17H2,(H,34,35,37)(H2,36,38,42)
• InChIKey: BRFCOVLLWOCJJF-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 108.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.69
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea?

The IUPAC name of 1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea (CID 67005614) is 1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea.

What is the SMILES notation for 1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea?

The canonical SMILES for 1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea is O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)c1)Nc1ccccc1F.

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

The InChIKey is BRFCOVLLWOCJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN8O2S/c33-25-9-1-2-10-26(25)38-31(42)36-22-6-3-5-21(19-22)28-29(41-15-18-44-32(41)39-28)27-11-12-34-30(37-27)35-23-7-4-8-24(20-23)40-13-16-43-17-14-40/h1-12,15,18-20H,13-14,16-17H2,(H,34,35,37)(H2,36,38,42).

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

1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea has a molecular weight of 606.69 g/mol, XLogP of 6.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[3-[5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]urea is sourced from PubChem (CID 67005614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).