[6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate

C37H44BrF3N10O3 — CID 175784151

About [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate

[6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate (PubChem CID 175784151) has the molecular formula C37H44BrF3N10O3 and a molecular weight of 813.72 g/mol. Its IUPAC name is [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate
• PubChem CID: 175784151
• Molecular Formula: C37H44BrF3N10O3
• Molecular Weight: 813.72 g/mol
• Exact Mass: 812.27
• IUPAC Name: [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate
• SMILES: COc1cc(N2CCN(C3CCN(C4CNC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C)c(C)c2OC(=O)C(F)(F)F)n1
• InChI: InChI=1S/C37H44BrF3N10O3/c1-22-5-6-29(33(23(22)2)54-35(52)37(39,40)41)45-34-28(38)20-43-36(47-34)46-30-15-27(24-17-44-48(3)21-24)31(16-32(30)53-4)51-13-11-50(12-14-51)25-7-9-49(10-8-25)26-18-42-19-26/h5-6,15-17,20-21,25-26,42H,7-14,18-19H2,1-4H3,(H2,43,45,46,47)
• InChIKey: LGNJLFDZQCRCJS-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 124.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.72
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate (CID 175784151) is [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate is COc1cc(N2CCN(C3CCN(C4CNC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C)c(C)c2OC(=O)C(F)(F)F)n1.

What is the InChIKey of [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate?

The InChIKey is LGNJLFDZQCRCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44BrF3N10O3/c1-22-5-6-29(33(23(22)2)54-35(52)37(39,40)41)45-34-28(38)20-43-36(47-34)46-30-15-27(24-17-44-48(3)21-24)31(16-32(30)53-4)51-13-11-50(12-14-51)25-7-9-49(10-8-25)26-18-42-19-26/h5-6,15-17,20-21,25-26,42H,7-14,18-19H2,1-4H3,(H2,43,45,46,47).

What are the key properties of [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate?

[6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 813.72 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175784151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).