1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline

C93H90ClF3N14O5 — CID 160641591

About 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline

1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline (PubChem CID 160641591) has the molecular formula C93H90ClF3N14O5 and a molecular weight of 1576.28 g/mol. Its IUPAC name is 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline.

Molecular Properties

• Compound Name: 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline
• PubChem CID: 160641591
• Molecular Formula: C93H90ClF3N14O5
• Molecular Weight: 1576.28 g/mol
• Exact Mass: 1574.69
• IUPAC Name: 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;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(N3CC[C@@H](N(C)C)C3)c2cc1OC.Cc1ccc(CC(=O)Cc2cccc(C#Cc3c(N)ncc4ccc(Cl)cc34)c2)cc1C(F)(F)F.Cc1ccc2cnc(N)c(C#Cc3ccc(C4=NCC(C5CC5)N4)cc3)c2c1
• InChI: InChI=1S/C28H20ClF3N2O.C24H24N4O2.C24H22N4.C17H24N4O2/c1-17-5-6-20(14-26(17)28(30,31)32)13-23(35)12-19-4-2-3-18(11-19)7-10-24-25-15-22(29)9-8-21(25)16-34-27(24)33;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;1-15-2-6-19-13-26-23(25)20(21(19)12-15)11-5-16-3-7-18(8-4-16)24-27-14-22(28-24)17-9-10-17;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/h2-6,8-9,11,14-16H,12-13H2,1H3,(H2,33,34);6-7,9-10,12-13H,14H2,1-5H3,(H,25,28);2-4,6-8,12-13,17,22H,9-10,14H2,1H3,(H2,25,26)(H,27,28);8-9,12H,6-7,10H2,1-5H3/t;;;12-/m...1/s1
• InChIKey: RJGAWVDXUQNQFF-HMVDABEBSA-N
• XLogP: 15.78
• TPSA: 238.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.28
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline?

The IUPAC name of 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline (CID 160641591) is 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline.

What is the SMILES notation for 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline?

The canonical SMILES for 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;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(N3CC[C@@H](N(C)C)C3)c2cc1OC.Cc1ccc(CC(=O)Cc2cccc(C#Cc3c(N)ncc4ccc(Cl)cc34)c2)cc1C(F)(F)F.Cc1ccc2cnc(N)c(C#Cc3ccc(C4=NCC(C5CC5)N4)cc3)c2c1.

What is the InChIKey of 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline?

The InChIKey is RJGAWVDXUQNQFF-HMVDABEBSA-N. The full InChI is InChI=1S/C28H20ClF3N2O.C24H24N4O2.C24H22N4.C17H24N4O2/c1-17-5-6-20(14-26(17)28(30,31)32)13-23(35)12-19-4-2-3-18(11-19)7-10-24-25-15-22(29)9-8-21(25)16-34-27(24)33;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;1-15-2-6-19-13-26-23(25)20(21(19)12-15)11-5-16-3-7-18(8-4-16)24-27-14-22(28-24)17-9-10-17;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/h2-6,8-9,11,14-16H,12-13H2,1H3,(H2,33,34);6-7,9-10,12-13H,14H2,1-5H3,(H,25,28);2-4,6-8,12-13,17,22H,9-10,14H2,1H3,(H2,25,26)(H,27,28);8-9,12H,6-7,10H2,1-5H3/t;;;12-/m...1/s1.

What are the key properties of 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline?

1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline has a molecular weight of 1576.28 g/mol, XLogP of 15.78, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-6-methylisoquinolin-3-amine;(3R)-1-(6,7-dimethoxy-2-methylquinazolin-4-yl)-N,N-dimethylpyrrolidin-3-amine;4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]-6,7-dimethoxy-2-methylquinazoline is sourced from PubChem (CID 160641591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).