2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione

C₃₅H₃₀F₃N₁₁O₅ — CID 156838298

About 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione

2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione (PubChem CID 156838298) has the molecular formula C₃₅H₃₀F₃N₁₁O₅ and a molecular weight of 744.71 g/mol. Its IUPAC name is 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione
• PubChem CID: 156838298
• Molecular Formula: C₃₅H₃₀F₃N₁₁O₅
• Molecular Weight: 744.71 g/mol
• Exact Mass: 744.26
• IUPAC Name: 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione
• SMILES: [2H]C([2H])([2H])n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(N(C)c3ccnc(Nc4cnn(CC5OCC(N6C(=O)c7ccccc7C6=O)CO5)c4)n3)cnc21
• InChI: InChI=1S/C35H30F3N11O5/c1-46(22-13-27-30(40-15-22)47(2)34(44-27)43-20-7-9-24(10-8-20)54-35(36,37)38)28-11-12-39-33(45-28)42-21-14-41-48(16-21)17-29-52-18-23(19-53-29)49-31(50)25-5-3-4-6-26(25)32(49)51/h3-16,23,29H,17-19H2,1-2H3,(H,43,44)(H,39,42,45)/i2D3
• InChIKey: CMPRHGJSDNRMMS-BMSJAHLVSA-N
• XLogP: 5.15
• TPSA: 166.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione (CID 156838298) is 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione is [2H]C([2H])([2H])n1c(Nc2ccc(OC(F)(F)F)cc2)nc2cc(N(C)c3ccnc(Nc4cnn(CC5OCC(N6C(=O)c7ccccc7C6=O)CO5)c4)n3)cnc21.

What is the InChIKey of 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione?

The InChIKey is CMPRHGJSDNRMMS-BMSJAHLVSA-N. The full InChI is InChI=1S/C35H30F3N11O5/c1-46(22-13-27-30(40-15-22)47(2)34(44-27)43-20-7-9-24(10-8-20)54-35(36,37)38)28-11-12-39-33(45-28)42-21-14-41-48(16-21)17-29-52-18-23(19-53-29)49-31(50)25-5-3-4-6-26(25)32(49)51/h3-16,23,29H,17-19H2,1-2H3,(H,43,44)(H,39,42,45)/i2D3.

What are the key properties of 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione?

2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione has a molecular weight of 744.71 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[[4-[methyl-[3-(trideuteriomethyl)-2-[4-(trifluoromethoxy)anilino]imidazo[4,5-b]pyridin-6-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 156838298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156838298 — identifiers, structure, computed properties (public domain)

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