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

C34H30Cl2N8OS — CID 67005935

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

2,6-dichloro-N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (PubChem CID 67005935) has the molecular formula C34H30Cl2N8OS and a molecular weight of 669.64 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• PubChem CID: 67005935
• Molecular Formula: C34H30Cl2N8OS
• Molecular Weight: 669.64 g/mol
• Exact Mass: 668.16
• IUPAC Name: 2,6-dichloro-N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
• SMILES: CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(Cl)cccc6Cl)c5)nc5sccn45)n3)cc2)CC1
• InChI: InChI=1S/C34H30Cl2N8OS/c1-2-42-15-17-43(18-16-42)25-11-9-23(10-12-25)39-33-37-14-13-28(40-33)31-30(41-34-44(31)19-20-46-34)22-5-3-6-24(21-22)38-32(45)29-26(35)7-4-8-27(29)36/h3-14,19-21H,2,15-18H2,1H3,(H,38,45)(H,37,39,40)
• InChIKey: ZGTYILMJPSUAPT-UHFFFAOYSA-N
• XLogP: 7.96
• 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	669.64
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,6-dichloro-N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide (CID 67005935) is 2,6-dichloro-N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide.

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

The canonical SMILES for 2,6-dichloro-N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(Cl)cccc6Cl)c5)nc5sccn45)n3)cc2)CC1.

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

The InChIKey is ZGTYILMJPSUAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N8OS/c1-2-42-15-17-43(18-16-42)25-11-9-23(10-12-25)39-33-37-14-13-28(40-33)31-30(41-34-44(31)19-20-46-34)22-5-3-6-24(21-22)38-32(45)29-26(35)7-4-8-27(29)36/h3-14,19-21H,2,15-18H2,1H3,(H,38,45)(H,37,39,40).

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

2,6-dichloro-N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide has a molecular weight of 669.64 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide is sourced from PubChem (CID 67005935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).