6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine

C48H52BCl3N14O4 — CID 159048576

About 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine

6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine (PubChem CID 159048576) has the molecular formula C48H52BCl3N14O4 and a molecular weight of 1006.21 g/mol. Its IUPAC name is 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine
• PubChem CID: 159048576
• Molecular Formula: C48H52BCl3N14O4
• Molecular Weight: 1006.21 g/mol
• Exact Mass: 1004.35
• IUPAC Name: 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine
• SMILES: Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.Cn1ncc2ncc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)cc21.Cn1ncc2ncc(B3OC(C)(C)C(C)(C)O3)cc21
• InChI: InChI=1S/C21H20ClN7O.C14H14Cl2N4O.C13H18BN3O2/c1-28-19-10-14(12-23-18(19)13-24-28)17-11-20(25-16-4-2-15(22)3-5-16)27-21(26-17)29-6-8-30-9-7-29;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;1-12(2)13(3,4)19-14(18-12)9-6-11-10(15-7-9)8-16-17(11)5/h2-5,10-13H,6-9H2,1H3,(H,25,26,27);1-4,9H,5-8H2,(H,17,18,19);6-8H,1-5H3
• InChIKey: JWYVQQDNHVILJW-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 180.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.21
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine?

The IUPAC name of 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine (CID 159048576) is 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine.

What is the SMILES notation for 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine?

The canonical SMILES for 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine is Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.Cn1ncc2ncc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)cc21.Cn1ncc2ncc(B3OC(C)(C)C(C)(C)O3)cc21.

What is the InChIKey of 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine?

The InChIKey is JWYVQQDNHVILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O.C14H14Cl2N4O.C13H18BN3O2/c1-28-19-10-14(12-23-18(19)13-24-28)17-11-20(25-16-4-2-15(22)3-5-16)27-21(26-17)29-6-8-30-9-7-29;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;1-12(2)13(3,4)19-14(18-12)9-6-11-10(15-7-9)8-16-17(11)5/h2-5,10-13H,6-9H2,1H3,(H,25,26,27);1-4,9H,5-8H2,(H,17,18,19);6-8H,1-5H3.

What are the key properties of 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine?

6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine has a molecular weight of 1006.21 g/mol, XLogP of 8.29, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-b]pyridine is sourced from PubChem (CID 159048576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).