4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline)

C66H68ClF6N11O4 — CID 142291191

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline)

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline) (PubChem CID 142291191) has the molecular formula C66H68ClF6N11O4 and a molecular weight of 1228.78 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline).

Molecular Properties

• Compound Name: 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline)
• PubChem CID: 142291191
• Molecular Formula: C66H68ClF6N11O4
• Molecular Weight: 1228.78 g/mol
• Exact Mass: 1227.50
• IUPAC Name: 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline)
• SMILES: CNc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.CNc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.COc1cc2ncnc(C#Cc3cc(C=O)ccc3C)c2cc1OC.Cc1cnc(C=O)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
• InChI: InChI=1S/C20H16N2O3.C18H12ClN3O.2C14H20F3N3/c1-13-4-5-14(11-23)8-15(13)6-7-17-16-9-19(24-2)20(25-3)10-18(16)22-12-21-17;1-11-8-21-15(10-23)6-12(11)3-5-16-17-7-14(19)4-2-13(17)9-22-18(16)20;2*1-18-12-4-3-11(13(9-12)14(15,16)17)10-20-7-5-19(2)6-8-20/h4-5,8-12H,1-3H3;2,4,6-10H,1H3,(H2,20,22);2*3-4,9,18H,5-8,10H2,1-2H3
• InChIKey: GTPFHXJTPRGLBP-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 167.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.78
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline)?

The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline) (CID 142291191) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline).

What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline)?

The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline) is CNc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.CNc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.COc1cc2ncnc(C#Cc3cc(C=O)ccc3C)c2cc1OC.Cc1cnc(C=O)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.

What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline)?

The InChIKey is GTPFHXJTPRGLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3.C18H12ClN3O.2C14H20F3N3/c1-13-4-5-14(11-23)8-15(13)6-7-17-16-9-19(24-2)20(25-3)10-18(16)22-12-21-17;1-11-8-21-15(10-23)6-12(11)3-5-16-17-7-14(19)4-2-13(17)9-22-18(16)20;2*1-18-12-4-3-11(13(9-12)14(15,16)17)10-20-7-5-19(2)6-8-20/h4-5,8-12H,1-3H3;2,4,6-10H,1H3,(H2,20,22);2*3-4,9,18H,5-8,10H2,1-2H3.

What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline)?

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline) has a molecular weight of 1228.78 g/mol, XLogP of 11.54, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline) is sourced from PubChem (CID 142291191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).