5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine

C53H53F2N14O2+ — CID 165120307

About 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine

5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine (PubChem CID 165120307) has the molecular formula C53H53F2N14O2+ and a molecular weight of 956.10 g/mol. Its IUPAC name is 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine
• PubChem CID: 165120307
• Molecular Formula: C53H53F2N14O2+
• Molecular Weight: 956.10 g/mol
• Exact Mass: 955.44
• IUPAC Name: 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine
• SMILES: Cc1ccc2cc(Nc3ncnc4cc(-c5cnn(C)c5)cc(O[C@H](C)CN(C)Cn5cc(-c6cc(O[C@H](C)CN(C)C)c7c(Nc8c(F)cc9ncccc9c8F)ncnc7c6)c[n+]5C)c34)ccc2n1
• InChI: InChI=1S/C53H53F2N14O2/c1-31-11-12-34-16-39(13-14-42(34)62-31)63-52-48-44(57-28-59-52)17-35(37-22-61-67(7)25-37)19-46(48)71-33(3)24-66(6)30-69-27-38(26-68(69)8)36-18-45-49(47(20-36)70-32(2)23-65(4)5)53(60-29-58-45)64-51-41(54)21-43-40(50(51)55)10-9-15-56-43/h9-22,25-29,32-33H,23-24,30H2,1-8H3,(H,57,59,63)(H,58,60,64)/q+1/t32-,33-/m1/s1
• InChIKey: QQKLANDMZLOKNL-CZNDPXEESA-N
• XLogP: 9.12
• TPSA: 152.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.10
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine?

The IUPAC name of 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine (CID 165120307) is 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine.

What is the SMILES notation for 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine?

The canonical SMILES for 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine is Cc1ccc2cc(Nc3ncnc4cc(-c5cnn(C)c5)cc(O[C@H](C)CN(C)Cn5cc(-c6cc(O[C@H](C)CN(C)C)c7c(Nc8c(F)cc9ncccc9c8F)ncnc7c6)c[n+]5C)c34)ccc2n1.

What is the InChIKey of 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine?

The InChIKey is QQKLANDMZLOKNL-CZNDPXEESA-N. The full InChI is InChI=1S/C53H53F2N14O2/c1-31-11-12-34-16-39(13-14-42(34)62-31)63-52-48-44(57-28-59-52)17-35(37-22-61-67(7)25-37)19-46(48)71-33(3)24-66(6)30-69-27-38(26-68(69)8)36-18-45-49(47(20-36)70-32(2)23-65(4)5)53(60-29-58-45)64-51-41(54)21-43-40(50(51)55)10-9-15-56-43/h9-22,25-29,32-33H,23-24,30H2,1-8H3,(H,57,59,63)(H,58,60,64)/q+1/t32-,33-/m1/s1.

What are the key properties of 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine?

5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine has a molecular weight of 956.10 g/mol, XLogP of 9.12, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-1-[[4-[4-[(5,7-difluoroquinolin-6-yl)amino]-5-[(2R)-1-(dimethylamino)propan-2-yl]oxyquinazolin-7-yl]-2-methylpyrazol-2-ium-1-yl]methyl-methylamino]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-(2-methylquinolin-6-yl)quinazolin-4-amine is sourced from PubChem (CID 165120307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).