3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile

C92H91Cl2F3N20O6 — CID 158258877

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile (PubChem CID 158258877) has the molecular formula C92H91Cl2F3N20O6 and a molecular weight of 1700.77 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile
• PubChem CID: 158258877
• Molecular Formula: C92H91Cl2F3N20O6
• Molecular Weight: 1700.77 g/mol
• Exact Mass: 1698.68
• IUPAC Name: 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile
• SMILES: C=C(NO)c1ccc(-n2cc(-c3c(N)ncc4ccc(Cl)cc34)nn2)cc1.COc1cc2nc(C)nc(N(C)c3ccc(C#N)cc3)c2cc1OC.COc1cc2nc(N)nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2cc1OC.Cc1ccc(C(=O)NCc2ccc(CCCN(C)C)cc2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
• InChI: InChI=1S/C31H31ClN4O.C23H27F3N6O2.C19H15ClN6O.C19H18N4O2/c1-21-6-11-25(31(37)35-19-23-9-7-22(8-10-23)5-4-16-36(2)3)17-24(21)13-15-28-29-18-27(32)14-12-26(29)20-34-30(28)33;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;1-11(24-27)12-3-6-15(7-4-12)26-10-17(23-25-26)18-16-8-14(20)5-2-13(16)9-22-19(18)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/h6-12,14,17-18,20H,4-5,16,19H2,1-3H3,(H2,33,34)(H,35,37);4-5,10-12H,6-9,13H2,1-3H3,(H3,27,28,29,30);2-10,24,27H,1H2,(H2,21,22);5-10H,1-4H3
• InChIKey: GHPXRADPMYSFBN-UHFFFAOYSA-N
• XLogP: 16.60
• TPSA: 333.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1700.77
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile?

The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile (CID 158258877) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile.

What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile?

The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile is C=C(NO)c1ccc(-n2cc(-c3c(N)ncc4ccc(Cl)cc34)nn2)cc1.COc1cc2nc(C)nc(N(C)c3ccc(C#N)cc3)c2cc1OC.COc1cc2nc(N)nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2cc1OC.Cc1ccc(C(=O)NCc2ccc(CCCN(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-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile?

The InChIKey is GHPXRADPMYSFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O.C23H27F3N6O2.C19H15ClN6O.C19H18N4O2/c1-21-6-11-25(31(37)35-19-23-9-7-22(8-10-23)5-4-16-36(2)3)17-24(21)13-15-28-29-18-27(32)14-12-26(29)20-34-30(28)33;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;1-11(24-27)12-3-6-15(7-4-12)26-10-17(23-25-26)18-16-8-14(20)5-2-13(16)9-22-19(18)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/h6-12,14,17-18,20H,4-5,16,19H2,1-3H3,(H2,33,34)(H,35,37);4-5,10-12H,6-9,13H2,1-3H3,(H3,27,28,29,30);2-10,24,27H,1H2,(H2,21,22);5-10H,1-4H3.

What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile?

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile has a molecular weight of 1700.77 g/mol, XLogP of 16.60, 21 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-4-methylbenzamide;N-[1-[4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]phenyl]ethenyl]hydroxylamine;6,7-dimethoxy-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]quinazoline-2,4-diamine;4-[(6,7-dimethoxy-2-methylquinazolin-4-yl)-methylamino]benzonitrile is sourced from PubChem (CID 158258877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).