4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

C₄₂H₅₀BBrN₈O₈ — CID 158864918

About 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (PubChem CID 158864918) has the molecular formula C₄₂H₅₀BBrN₈O₈ and a molecular weight of 885.63 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

Molecular Properties

• Compound Name: 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
• PubChem CID: 158864918
• Molecular Formula: C₄₂H₅₀BBrN₈O₈
• Molecular Weight: 885.63 g/mol
• Exact Mass: 884.30
• IUPAC Name: 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
• SMILES: Brc1cnc(N2CCOCC2)nc1.CC(C)(C)OC(=O)n1c(-c2cnc(N3CCOCC3)nc2)cc2ccccc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2ccccc21
• InChI: InChI=1S/C21H24N4O3.C13H16BNO4.C8H10BrN3O/c1-21(2,3)28-20(26)25-17-7-5-4-6-15(17)12-18(25)16-13-22-19(23-14-16)24-8-10-27-11-9-24;1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18;9-7-5-10-8(11-6-7)12-1-3-13-4-2-12/h4-7,12-14H,8-11H2,1-3H3;4-8,17-18H,1-3H3;5-6H,1-4H2
• InChIKey: JBCKQDOTORNIHI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 179.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

The IUPAC name of 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid (CID 158864918) is 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

What is the SMILES notation for 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

The canonical SMILES for 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is Brc1cnc(N2CCOCC2)nc1.CC(C)(C)OC(=O)n1c(-c2cnc(N3CCOCC3)nc2)cc2ccccc21.CC(C)(C)OC(=O)n1c(B(O)O)cc2ccccc21.

What is the InChIKey of 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

The InChIKey is JBCKQDOTORNIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.C13H16BNO4.C8H10BrN3O/c1-21(2,3)28-20(26)25-17-7-5-4-6-15(17)12-18(25)16-13-22-19(23-14-16)24-8-10-27-11-9-24;1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18;9-7-5-10-8(11-6-7)12-1-3-13-4-2-12/h4-7,12-14H,8-11H2,1-3H3;4-8,17-18H,1-3H3;5-6H,1-4H2.

What are the key properties of 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid?

4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid has a molecular weight of 885.63 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromopyrimidin-2-yl)morpholine;tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid is sourced from PubChem (CID 158864918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158864918 — identifiers, structure, computed properties (public domain)

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