2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C36H53ClN8O5S — CID 155202592

About 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 155202592) has the molecular formula C36H53ClN8O5S and a molecular weight of 745.39 g/mol. Its IUPAC name is 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 155202592
• Molecular Formula: C36H53ClN8O5S
• Molecular Weight: 745.39 g/mol
• Exact Mass: 744.35
• IUPAC Name: 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCOCCOCCOCCCCCC(N)=O)CC2)n1
• InChI: InChI=1S/C36H53ClN8O5S/c1-27-11-10-12-29(37)34(27)43-35(47)30-26-39-36(51-30)42-32-25-33(41-28(2)40-32)45-17-15-44(16-18-45)14-7-3-4-8-19-48-21-23-50-24-22-49-20-9-5-6-13-31(38)46/h10-12,25-26H,3-9,13-24H2,1-2H3,(H2,38,46)(H,43,47)(H,39,40,41,42)
• InChIKey: ANSVRTSAQASEPR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 157.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.39
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 155202592) is 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCCOCCOCCOCCCCCC(N)=O)CC2)n1.

What is the InChIKey of 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is ANSVRTSAQASEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53ClN8O5S/c1-27-11-10-12-29(37)34(27)43-35(47)30-26-39-36(51-30)42-32-25-33(41-28(2)40-32)45-17-15-44(16-18-45)14-7-3-4-8-19-48-21-23-50-24-22-49-20-9-5-6-13-31(38)46/h10-12,25-26H,3-9,13-24H2,1-2H3,(H2,38,46)(H,43,47)(H,39,40,41,42).

What are the key properties of 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 745.39 g/mol, XLogP of 5.98, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[6-[2-[2-(6-amino-6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155202592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).