N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine

C50H43F2N16+ — CID 171803842

About N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine

N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine (PubChem CID 171803842) has the molecular formula C50H43F2N16+ and a molecular weight of 906.00 g/mol. Its IUPAC name is N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine
• PubChem CID: 171803842
• Molecular Formula: C50H43F2N16+
• Molecular Weight: 906.00 g/mol
• Exact Mass: 905.38
• IUPAC Name: N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine
• SMILES: Cc1cnnc(NCc2ccc(-c3ccnc4[nH]c(-c5cn(C)[n+](-c6cc(-c7ccc(CNc8ncnc9ccc(C(C)C)cc89)c(F)c7)c7nc(-c8cnn(C)c8)[nH]c7n6)c5)nc34)cc2F)c1
• InChI: InChI=1S/C50H43F2N16/c1-27(2)29-10-11-41-38(15-29)48(57-26-56-41)55-21-33-9-7-31(17-40(33)52)37-18-43(60-50-45(37)62-46(64-50)34-22-59-66(4)23-34)68-25-35(24-67(68)5)47-61-44-36(12-13-53-49(44)63-47)30-6-8-32(39(51)16-30)20-54-42-14-28(3)19-58-65-42/h6-19,22-27H,20-21H2,1-5H3,(H,54,65)(H,53,61,63)(H,55,56,57)(H,60,62,64)/q+1
• InChIKey: SFAYMQYCTFUHDX-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 185.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.00
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine?

The IUPAC name of N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine (CID 171803842) is N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine.

What is the SMILES notation for N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine?

The canonical SMILES for N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine is Cc1cnnc(NCc2ccc(-c3ccnc4[nH]c(-c5cn(C)[n+](-c6cc(-c7ccc(CNc8ncnc9ccc(C(C)C)cc89)c(F)c7)c7nc(-c8cnn(C)c8)[nH]c7n6)c5)nc34)cc2F)c1.

What is the InChIKey of N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine?

The InChIKey is SFAYMQYCTFUHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43F2N16/c1-27(2)29-10-11-41-38(15-29)48(57-26-56-41)55-21-33-9-7-31(17-40(33)52)37-18-43(60-50-45(37)62-46(64-50)34-22-59-66(4)23-34)68-25-35(24-67(68)5)47-61-44-36(12-13-53-49(44)63-47)30-6-8-32(39(51)16-30)20-54-42-14-28(3)19-58-65-42/h6-19,22-27H,20-21H2,1-5H3,(H,54,65)(H,53,61,63)(H,55,56,57)(H,60,62,64)/q+1.

What are the key properties of N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine?

N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine has a molecular weight of 906.00 g/mol, XLogP of 8.91, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[5-[4-[7-[3-fluoro-4-[[(5-methylpyridazin-3-yl)amino]methyl]phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-2-methylpyrazol-1-ium-1-yl]-2-(1-methylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-6-propan-2-ylquinazolin-4-amine is sourced from PubChem (CID 171803842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).