2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide

C43H50ClN9O6S — CID 153100200

About 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide

2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 153100200) has the molecular formula C43H50ClN9O6S and a molecular weight of 856.45 g/mol. Its IUPAC name is 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide
• PubChem CID: 153100200
• Molecular Formula: C43H50ClN9O6S
• Molecular Weight: 856.45 g/mol
• Exact Mass: 855.33
• IUPAC Name: 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCCNCC(=O)Nc3cccc4c3CN(C3CCCC(=O)CC3=O)C4=O)CC2)n1
• InChI: InChI=1S/C43H50ClN9O6S/c1-27-7-3-10-33(44)31(27)22-37(56)38-24-46-43(60-38)50-39-23-40(48-28(2)47-39)52-16-14-51(15-17-52)18-20-59-19-6-13-45-25-41(57)49-34-11-5-9-30-32(34)26-53(42(30)58)35-12-4-8-29(54)21-36(35)55/h3,5,7,9-11,23-24,35,45H,4,6,8,12-22,25-26H2,1-2H3,(H,49,57)(H,46,47,48,50)
• InChIKey: VQXITHSOQQVVTG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 179.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.45
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide?

The IUPAC name of 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide (CID 153100200) is 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide.

What is the SMILES notation for 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide?

The canonical SMILES for 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide is Cc1nc(Nc2ncc(C(=O)Cc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCCNCC(=O)Nc3cccc4c3CN(C3CCCC(=O)CC3=O)C4=O)CC2)n1.

What is the InChIKey of 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide?

The InChIKey is VQXITHSOQQVVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50ClN9O6S/c1-27-7-3-10-33(44)31(27)22-37(56)38-24-46-43(60-38)50-39-23-40(48-28(2)47-39)52-16-14-51(15-17-52)18-20-59-19-6-13-45-25-41(57)49-34-11-5-9-30-32(34)26-53(42(30)58)35-12-4-8-29(54)21-36(35)55/h3,5,7,9-11,23-24,35,45H,4,6,8,12-22,25-26H2,1-2H3,(H,49,57)(H,46,47,48,50).

What are the key properties of 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide?

2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide has a molecular weight of 856.45 g/mol, XLogP of 5.17, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4-[6-[[5-[2-(2-chloro-6-methylphenyl)acetyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethoxy]propylamino]-N-[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 153100200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).