4-(2-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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

C61H67BBrN13O6 — CID 159084576

About 4-(2-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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 159084576) has the molecular formula C61H67BBrN13O6 and a molecular weight of 1169.01 g/mol. Its IUPAC name is 4-(2-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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: 159084576
• Molecular Formula: C61H67BBrN13O6
• Molecular Weight: 1169.01 g/mol
• Exact Mass: 1167.46
• IUPAC Name: 4-(2-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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: Brc1nc2c(c(N3CCOCC3)n1)CC=C2.Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1.Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C27H27N7O2.C23H28BN3O3.C11H12BrN3O/c1-17-4-5-19(31-26(35)18-6-8-29-22(14-18)27(2,3)16-28)15-20(17)24-32-21-7-9-30-23(21)25(33-24)34-10-12-36-13-11-34;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;12-11-13-9-3-1-2-8(9)10(14-11)15-4-6-16-7-5-15/h4-9,14-15,30H,10-13H2,1-3H3,(H,31,35);8-13H,1-7H3,(H,27,28);1,3H,2,4-7H2
• InChIKey: KBHBQVBMVIXKKO-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 242.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.01
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	3
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-(2-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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 159084576) is 4-(2-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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 Brc1nc2c(c(N3CCOCC3)n1)CC=C2.Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1.Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 4-(2-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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 KBHBQVBMVIXKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2.C23H28BN3O3.C11H12BrN3O/c1-17-4-5-19(31-26(35)18-6-8-29-22(14-18)27(2,3)16-28)15-20(17)24-32-21-7-9-30-23(21)25(33-24)34-10-12-36-13-11-34;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;12-11-13-9-3-1-2-8(9)10(14-11)15-4-6-16-7-5-15/h4-9,14-15,30H,10-13H2,1-3H3,(H,31,35);8-13H,1-7H3,(H,27,28);1,3H,2,4-7H2.

What are the key properties of 4-(2-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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 1169.01 g/mol, XLogP of 9.61, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-5H-cyclopenta[d]pyrimidin-4-yl)morpholine;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-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 159084576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).