3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C91H88Cl2F4N16O9 — CID 160658981

About 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 160658981) has the molecular formula C91H88Cl2F4N16O9 and a molecular weight of 1696.71 g/mol. Its IUPAC name is 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 160658981
• Molecular Formula: C91H88Cl2F4N16O9
• Molecular Weight: 1696.71 g/mol
• Exact Mass: 1694.62
• IUPAC Name: 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4cc(Cl)c(OCCN(C)C)c(Cl)c4)ccc3C)c2cc1OC.COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(OCCN(C)C)nc4)ccc3C)c2cc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(F)cc12
• InChI: InChI=1S/C32H29F4N5O.C30H29Cl2N5O4.C29H30N6O4/c1-20-3-4-22(15-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41;1-17-6-7-19(29(38)34-20-13-22(31)28(23(32)14-20)41-11-10-37(2)3)12-18(17)8-9-24-21-15-26(39-4)27(40-5)16-25(21)36-30(33)35-24;1-18-6-7-20(28(36)32-21-9-11-27(31-17-21)39-13-12-35(2)3)14-19(18)8-10-23-22-15-25(37-4)26(38-5)16-24(22)34-29(30)33-23/h3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42);6-7,12-16H,10-11H2,1-5H3,(H,34,38)(H2,33,35,36);6-7,9,11,14-17H,12-13H2,1-5H3,(H,32,36)(H2,30,33,34)
• InChIKey: RLKNWBWZAOPFBC-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 311.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1696.71
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 160658981) is 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4cc(Cl)c(OCCN(C)C)c(Cl)c4)ccc3C)c2cc1OC.COc1cc2nc(N)nc(C#Cc3cc(C(=O)Nc4ccc(OCCN(C)C)nc4)ccc3C)c2cc1OC.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(F)cc12.

What is the InChIKey of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is RLKNWBWZAOPFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N5O.C30H29Cl2N5O4.C29H30N6O4/c1-20-3-4-22(15-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41;1-17-6-7-19(29(38)34-20-13-22(31)28(23(32)14-20)41-11-10-37(2)3)12-18(17)8-9-24-21-15-26(39-4)27(40-5)16-25(21)36-30(33)35-24;1-18-6-7-20(28(36)32-21-9-11-27(31-17-21)39-13-12-35(2)3)14-19(18)8-10-23-22-15-25(37-4)26(38-5)16-24(22)34-29(30)33-23/h3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42);6-7,12-16H,10-11H2,1-5H3,(H,34,38)(H2,33,35,36);6-7,9,11,14-17H,12-13H2,1-5H3,(H,32,36)(H2,30,33,34).

What are the key properties of 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1696.71 g/mol, XLogP of 14.64, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[3,5-dichloro-4-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzamide;3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-N-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylbenzamide;3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 160658981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).