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

IUPAC2-[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
InChIInChI=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
InChIKeyCMPRHGJSDNRMMS-BMSJAHLVSA-N
MW744.71 g/mol
LogP5.15
Rot. Bonds11

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 Name2-[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 CID156838298
Molecular FormulaC35H30F3N11O5
Molecular Weight744.71 g/mol
Exact Mass744.26
IUPAC Name2-[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
InChIInChI=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
InChIKeyCMPRHGJSDNRMMS-BMSJAHLVSA-N
XLogP5.15
TPSA166.68 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.71
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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2-(2,6-Dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
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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).