2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone

C54H68Cl2N12O7S2 — CID 160895485

About 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone

2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone (PubChem CID 160895485) has the molecular formula C54H68Cl2N12O7S2 and a molecular weight of 1132.25 g/mol. Its IUPAC name is 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
• PubChem CID: 160895485
• Molecular Formula: C54H68Cl2N12O7S2
• Molecular Weight: 1132.25 g/mol
• Exact Mass: 1130.42
• IUPAC Name: 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
• SMILES: Cc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCOCCOCCN3CCN(c4cc(Nc5ncc(C(=O)Cc6c(C)cccc6Cl)s5)nc(C)n4)CC3)CC2)n1
• InChI: InChI=1S/C54H68Cl2N12O7S2/c1-37-7-5-9-43(55)41(37)31-45(69)47-35-57-53(76-47)63-49-33-51(61-39(3)59-49)67-15-11-65(12-16-67)19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-66-13-17-68(18-14-66)52-34-50(60-40(4)62-52)64-54-58-36-48(77-54)46(70)32-42-38(2)8-6-10-44(42)56/h5-10,33-36H,11-32H2,1-4H3,(H,57,59,61,63)(H,58,60,62,64)
• InChIKey: FBXGMTJOFXYRBM-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 194.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.25
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?

The IUPAC name of 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone (CID 160895485) is 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone.

What is the SMILES notation for 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?

The canonical SMILES for 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone is Cc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCOCCOCCN3CCN(c4cc(Nc5ncc(C(=O)Cc6c(C)cccc6Cl)s5)nc(C)n4)CC3)CC2)n1.

What is the InChIKey of 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?

The InChIKey is FBXGMTJOFXYRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68Cl2N12O7S2/c1-37-7-5-9-43(55)41(37)31-45(69)47-35-57-53(76-47)63-49-33-51(61-39(3)59-49)67-15-11-65(12-16-67)19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-66-13-17-68(18-14-66)52-34-50(60-40(4)62-52)64-54-58-36-48(77-54)46(70)32-42-38(2)8-6-10-44(42)56/h5-10,33-36H,11-32H2,1-4H3,(H,57,59,61,63)(H,58,60,62,64).

What are the key properties of 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?

2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone has a molecular weight of 1132.25 g/mol, XLogP of 8.09, 30 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-methylphenyl)-1-[2-[[6-[4-[2-[2-[2-[2-[2-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 160895485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).