N-[3-[5-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide

C34H30F2N8OS — CID 67006520

About N-[3-[5-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide

N-[3-[5-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 67006520) has the molecular formula C34H30F2N8OS and a molecular weight of 636.73 g/mol. Its IUPAC name is N-[3-[5-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 67006520
• Molecular Formula: C34H30F2N8OS
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.22
• IUPAC Name: N-[3-[5-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide
• SMILES: CCN1CCN(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)c2)CC1
• InChI: InChI=1S/C34H30F2N8OS/c1-2-42-14-16-43(17-15-42)25-9-4-8-24(21-25)39-33-37-13-12-28(40-33)31-30(41-34-44(31)18-19-46-34)22-6-3-7-23(20-22)38-32(45)29-26(35)10-5-11-27(29)36/h3-13,18-21H,2,14-17H2,1H3,(H,38,45)(H,37,39,40)
• InChIKey: IDKYPBGIBVIQIU-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 90.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide (CID 67006520) is N-[3-[5-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide.

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

The canonical SMILES for N-[3-[5-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide is CCN1CCN(c2cccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(F)cccc6F)c5)nc5sccn45)n3)c2)CC1.

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

The InChIKey is IDKYPBGIBVIQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N8OS/c1-2-42-14-16-43(17-15-42)25-9-4-8-24(21-25)39-33-37-13-12-28(40-33)31-30(41-34-44(31)18-19-46-34)22-6-3-7-23(20-22)38-32(45)29-26(35)10-5-11-27(29)36/h3-13,18-21H,2,14-17H2,1H3,(H,38,45)(H,37,39,40).

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

N-[3-[5-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 636.73 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67006520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).