4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine

C61H60BF2N9O2 — CID 159372300

About 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine

4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine (PubChem CID 159372300) has the molecular formula C61H60BF2N9O2 and a molecular weight of 1000.02 g/mol. Its IUPAC name is 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine
• PubChem CID: 159372300
• Molecular Formula: C61H60BF2N9O2
• Molecular Weight: 1000.02 g/mol
• Exact Mass: 999.49
• IUPAC Name: 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Cc1cc(-c2ccc3c(c2)N(c2c(C)c(-c4ccccn4)nc4cc(F)ccc24)CC3(C)C)nc(N)n1
• InChI: InChI=1S/C31H33BFN3O2.C30H27FN6/c1-19-27(24-10-8-9-15-34-24)35-25-17-21(33)12-13-22(25)28(19)36-18-29(2,3)23-14-11-20(16-26(23)36)32-37-30(4,5)31(6,7)38-32;1-17-13-24(36-29(32)34-17)19-8-11-22-26(14-19)37(16-30(22,3)4)28-18(2)27(23-7-5-6-12-33-23)35-25-15-20(31)9-10-21(25)28/h8-17H,18H2,1-7H3;5-15H,16H2,1-4H3,(H2,32,34,36)
• InChIKey: LJWXEKHDCQKNIY-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 128.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.02
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine?

The IUPAC name of 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine (CID 159372300) is 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine.

What is the SMILES notation for 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine?

The canonical SMILES for 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Cc1cc(-c2ccc3c(c2)N(c2c(C)c(-c4ccccn4)nc4cc(F)ccc24)CC3(C)C)nc(N)n1.

What is the InChIKey of 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine?

The InChIKey is LJWXEKHDCQKNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BFN3O2.C30H27FN6/c1-19-27(24-10-8-9-15-34-24)35-25-17-21(33)12-13-22(25)28(19)36-18-29(2,3)23-14-11-20(16-26(23)36)32-37-30(4,5)31(6,7)38-32;1-17-13-24(36-29(32)34-17)19-8-11-22-26(14-19)37(16-30(22,3)4)28-18(2)27(23-7-5-6-12-33-23)35-25-15-20(31)9-10-21(25)28/h8-17H,18H2,1-7H3;5-15H,16H2,1-4H3,(H2,32,34,36).

What are the key properties of 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine?

4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine has a molecular weight of 1000.02 g/mol, XLogP of 12.99, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-indol-6-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 159372300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).