4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C46H58BClN10O4 — CID 164994519

About 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 164994519) has the molecular formula C46H58BClN10O4 and a molecular weight of 861.30 g/mol. Its IUPAC name is 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 164994519
• Molecular Formula: C46H58BClN10O4
• Molecular Weight: 861.30 g/mol
• Exact Mass: 860.44
• IUPAC Name: 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: Cc1ccc(N)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1
• InChI: InChI=1S/C20H23N5O.C13H20BNO2.C13H15ClN4O/c1-14-3-4-17(21)11-18(14)15-9-19(16-12-22-24(2)13-16)23-20(10-15)25-5-7-26-8-6-25;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;1-17-9-10(8-15-17)12-6-11(14)7-13(16-12)18-2-4-19-5-3-18/h3-4,9-13H,5-8,21H2,1-2H3;6-8H,15H2,1-5H3;6-9H,2-5H2,1H3
• InChIKey: HIYGPQJXWYACCG-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 156.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.30
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 164994519) is 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1ccc(N)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.

What is the InChIKey of 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is HIYGPQJXWYACCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.C13H20BNO2.C13H15ClN4O/c1-14-3-4-17(21)11-18(14)15-9-19(16-12-22-24(2)13-16)23-20(10-15)25-5-7-26-8-6-25;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;1-17-9-10(8-15-17)12-6-11(14)7-13(16-12)18-2-4-19-5-3-18/h3-4,9-13H,5-8,21H2,1-2H3;6-8H,15H2,1-5H3;6-9H,2-5H2,1H3.

What are the key properties of 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 861.30 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 164994519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).