3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline

C₁₁₃H₁₂₂ClF₃N₂₂O₁₀ — CID 162244221

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline (PubChem CID 162244221) has the molecular formula C₁₁₃H₁₂₂ClF₃N₂₂O₁₀ and a molecular weight of 2040.81 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline
• PubChem CID: 162244221
• Molecular Formula: C₁₁₃H₁₂₂ClF₃N₂₂O₁₀
• Molecular Weight: 2040.81 g/mol
• Exact Mass: 2038.94
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline
• SMILES: COc1cc2nc(C)nc(C#Cc3ccc(C4=NCC(C)(C)N4)cc3)c2cc1OC.COc1cc2nc(C)nc(N(C)c3ccc(C#N)cc3)c2cc1OC.COc1cc2nc(C)nc(N3CC[C@@H](N(C)C)C3)c2cc1OC.COc1cc2nc(N)nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2cc1OC.Cc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
• InChI: InChI=1S/C30H29ClN4O2.C24H24N4O2.C23H27F3N6O2.C19H18N4O2.C17H24N4O2/c1-20-4-7-23(30(36)34-18-21-5-11-26(12-6-21)37-15-14-35(2)3)16-22(20)9-13-27-28-17-25(31)10-8-24(28)19-33-29(27)32;1-15-26-19(18-12-21(29-4)22(30-5)13-20(18)27-15)11-8-16-6-9-17(10-7-16)23-25-14-24(2,3)28-23;1-31-6-8-32(9-7-31)13-14-4-5-15(10-17(14)23(24,25)26)28-21-16-11-19(33-2)20(34-3)12-18(16)29-22(27)30-21;1-12-21-16-10-18(25-4)17(24-3)9-15(16)19(22-12)23(2)14-7-5-13(11-20)6-8-14;1-11-18-14-9-16(23-5)15(22-4)8-13(14)17(19-11)21-7-6-12(10-21)20(2)3/h4-8,10-12,16-17,19H,14-15,18H2,1-3H3,(H2,32,33)(H,34,36);6-7,9-10,12-13H,14H2,1-5H3,(H,25,28);4-5,10-12H,6-9,13H2,1-3H3,(H3,27,28,29,30);5-10H,1-4H3;8-9,12H,6-7,10H2,1-5H3/t;;;;12-/m....1/s1
• InChIKey: ZXCOLRTXKZLPJT-GDCHUWMGSA-N
• XLogP: 17.96
• TPSA: 359.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2040.81
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline?

The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline (CID 162244221) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline.

What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline?

The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline is COc1cc2nc(C)nc(C#Cc3ccc(C4=NCC(C)(C)N4)cc3)c2cc1OC.COc1cc2nc(C)nc(N(C)c3ccc(C#N)cc3)c2cc1OC.COc1cc2nc(C)nc(N3CC[C@@H](N(C)C)C3)c2cc1OC.COc1cc2nc(N)nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2cc1OC.Cc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.

What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline?

The InChIKey is ZXCOLRTXKZLPJT-GDCHUWMGSA-N. The full InChI is InChI=1S/C30H29ClN4O2.C24H24N4O2.C23H27F3N6O2.C19H18N4O2.C17H24N4O2/c1-20-4-7-23(30(36)34-18-21-5-11-26(12-6-21)37-15-14-35(2)3)16-22(20)9-13-27-28-17-25(31)10-8-24(28)19-33-29(27)32;1-15-26-19(18-12-21(29-4)22(30-5)13-20(18)27-15)11-8-16-6-9-17(10-7-16)23-25-14-24(2,3)28-23;1-31-6-8-32(9-7-31)13-14-4-5-15(10-17(14)23(24,25)26)28-21-16-11-19(33-2)20(34-3)12-18(16)29-22(27)30-21;1-12-21-16-10-18(25-4)17(24-3)9-15(16)19(22-12)23(2)14-7-5-13(11-20)6-8-14;1-11-18-14-9-16(23-5)15(22-4)8-13(14)17(19-11)21-7-6-12(10-21)20(2)3/h4-8,10-12,16-17,19H,14-15,18H2,1-3H3,(H2,32,33)(H,34,36);6-7,9-10,12-13H,14H2,1-5H3,(H,25,28);4-5,10-12H,6-9,13H2,1-3H3,(H3,27,28,29,30);5-10H,1-4H3;8-9,12H,6-7,10H2,1-5H3/t;;;;12-/m....1/s1.

What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline?

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline has a molecular weight of 2040.81 g/mol, XLogP of 17.96, 24 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-methylbenzamide;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline is sourced from PubChem (CID 162244221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162244221 — identifiers, structure, computed properties (public domain)

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