methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C43H38ClFN8O2 — CID 175888194

About methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175888194) has the molecular formula C43H38ClFN8O2 and a molecular weight of 753.28 g/mol. Its IUPAC name is methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 175888194
• Molecular Formula: C43H38ClFN8O2
• Molecular Weight: 753.28 g/mol
• Exact Mass: 752.28
• IUPAC Name: methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: COC(=O)C1C2CCC(CC2)C1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)nc(-c2cnn(C)c2)c1F
• InChI: InChI=1S/C43H38ClFN8O2/c1-52-24-28(22-47-52)37-35(45)40(49-36-27-20-18-26(19-21-27)34(36)42(54)55-2)51-39(50-37)32-25-53(41-38(32)48-33(44)23-46-41)43(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,22-27,34,36H,18-21H2,1-2H3,(H,49,50,51)
• InChIKey: YZWVNWLFHXLPCI-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.28
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175888194) is methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)nc(-c2cnn(C)c2)c1F.

What is the InChIKey of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is YZWVNWLFHXLPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38ClFN8O2/c1-52-24-28(22-47-52)37-35(45)40(49-36-27-20-18-26(19-21-27)34(36)42(54)55-2)51-39(50-37)32-25-53(41-38(32)48-33(44)23-46-41)43(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,22-27,34,36H,18-21H2,1-2H3,(H,49,50,51).

What are the key properties of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 753.28 g/mol, XLogP of 8.31, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175888194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).