N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine

C42H51B2F2N6O4+ — CID 171803455

About N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine

N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine (PubChem CID 171803455) has the molecular formula C42H51B2F2N6O4+ and a molecular weight of 763.53 g/mol. Its IUPAC name is N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine
• PubChem CID: 171803455
• Molecular Formula: C42H51B2F2N6O4+
• Molecular Weight: 763.53 g/mol
• Exact Mass: 763.41
• IUPAC Name: N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine
• SMILES: Cc1cn[n+](CC(C)c2ccc3ncnc(NCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4F)c3c2)c(NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)c1
• InChI: InChI=1S/C42H50B2F2N6O4/c1-26-17-37(47-22-29-11-14-31(19-34(29)45)43-53-39(3,4)40(5,6)54-43)52(51-21-26)24-27(2)28-13-16-36-33(18-28)38(50-25-49-36)48-23-30-12-15-32(20-35(30)46)44-55-41(7,8)42(9,10)56-44/h11-21,25,27H,22-24H2,1-10H3,(H,48,49,50)/p+1
• InChIKey: YYRUZGCXWDRWLU-UHFFFAOYSA-O
• XLogP: 6.53
• TPSA: 103.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.53
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine (CID 171803455) is N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine is Cc1cn[n+](CC(C)c2ccc3ncnc(NCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4F)c3c2)c(NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)c1.

What is the InChIKey of N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine?

The InChIKey is YYRUZGCXWDRWLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H50B2F2N6O4/c1-26-17-37(47-22-29-11-14-31(19-34(29)45)43-53-39(3,4)40(5,6)54-43)52(51-21-26)24-27(2)28-13-16-36-33(18-28)38(50-25-49-36)48-23-30-12-15-32(20-35(30)46)44-55-41(7,8)42(9,10)56-44/h11-21,25,27H,22-24H2,1-10H3,(H,48,49,50)/p+1.

What are the key properties of N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine?

N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine has a molecular weight of 763.53 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 171803455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).