4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide

C61H69BClN15O6 — CID 158459298

About 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide

4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide (PubChem CID 158459298) has the molecular formula C61H69BClN15O6 and a molecular weight of 1154.59 g/mol. Its IUPAC name is 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide
• PubChem CID: 158459298
• Molecular Formula: C61H69BClN15O6
• Molecular Weight: 1154.59 g/mol
• Exact Mass: 1153.53
• IUPAC Name: 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1nc(N2CCOCC2)c2c(cnn2C)n1.Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1.Cn1ccc2nc(Cl)nc(N3CCOCC3)c21
• InChI: InChI=1S/C27H28N8O2.C23H28BN3O3.C11H13ClN4O/c1-17-5-6-19(31-26(36)18-7-8-29-22(13-18)27(2,3)16-28)14-20(17)24-32-21-15-30-34(4)23(21)25(33-24)35-9-11-37-12-10-35;1-15-8-9-17(13-18(15)24-29-22(4,5)23(6,7)30-24)27-20(28)16-10-11-26-19(12-16)21(2,3)14-25;1-15-3-2-8-9(15)10(14-11(12)13-8)16-4-6-17-7-5-16/h5-8,13-15H,9-12H2,1-4H3,(H,31,36);8-13H,1-7H3,(H,27,28);2-3H,4-7H2,1H3
• InChIKey: HEYUONABNRUPHW-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 249.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.59
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide?

The IUPAC name of 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide (CID 158459298) is 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1nc(N2CCOCC2)c2c(cnn2C)n1.Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1.Cn1ccc2nc(Cl)nc(N3CCOCC3)c21.

What is the InChIKey of 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide?

The InChIKey is HEYUONABNRUPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2.C23H28BN3O3.C11H13ClN4O/c1-17-5-6-19(31-26(36)18-7-8-29-22(13-18)27(2,3)16-28)14-20(17)24-32-21-15-30-34(4)23(21)25(33-24)35-9-11-37-12-10-35;1-15-8-9-17(13-18(15)24-29-22(4,5)23(6,7)30-24)27-20(28)16-10-11-26-19(12-16)21(2,3)14-25;1-15-3-2-8-9(15)10(14-11(12)13-8)16-4-6-17-7-5-16/h5-8,13-15H,9-12H2,1-4H3,(H,31,36);8-13H,1-7H3,(H,27,28);2-3H,4-7H2,1H3.

What are the key properties of 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide?

4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide has a molecular weight of 1154.59 g/mol, XLogP of 8.82, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 158459298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).