ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C43H40ClN7O2 — CID 175888341

About ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175888341) has the molecular formula C43H40ClN7O2 and a molecular weight of 722.29 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 175888341
• Molecular Formula: C43H40ClN7O2
• Molecular Weight: 722.29 g/mol
• Exact Mass: 721.29
• IUPAC Name: ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)nc2c1ccn2C
• InChI: InChI=1S/C43H40ClN7O2/c1-3-53-42(52)35-27-19-21-28(22-20-27)36(35)47-38-32-23-24-50(2)40(32)49-39(48-38)33-26-51(41-37(33)46-34(44)25-45-41)43(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-18,23-28,35-36H,3,19-22H2,1-2H3,(H,47,48,49)/t27?,28?,35-,36-/m1/s1
• InChIKey: VEYGTUDKFIGQGA-HAVAFJHPSA-N
• XLogP: 8.65
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.29
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175888341) is ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)nc2c1ccn2C.

What is the InChIKey of ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is VEYGTUDKFIGQGA-HAVAFJHPSA-N. The full InChI is InChI=1S/C43H40ClN7O2/c1-3-53-42(52)35-27-19-21-28(22-20-27)36(35)47-38-32-23-24-50(2)40(32)49-39(48-38)33-26-51(41-37(33)46-34(44)25-45-41)43(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-18,23-28,35-36H,3,19-22H2,1-2H3,(H,47,48,49)/t27?,28?,35-,36-/m1/s1.

What are the key properties of ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?

ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 722.29 g/mol, XLogP of 8.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3R)-3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175888341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).