7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C33H28ClF3N6O5S — CID 164516373

About 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516373) has the molecular formula C33H28ClF3N6O5S and a molecular weight of 713.14 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516373
• Molecular Formula: C33H28ClF3N6O5S
• Molecular Weight: 713.14 g/mol
• Exact Mass: 712.15
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cc(C(F)(F)F)c(N3CCN(C)C(CO)C3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C33H28ClF3N6O5S/c1-17-40-25-12-24(33(35,36)37)29(42-8-7-41(2)19(14-42)15-44)22(13-38)27(25)31(45)43(17)9-10-48-26-4-3-18(34)11-21(26)20-5-6-39-28-23(32(46)47)16-49-30(20)28/h3-6,11-12,16,19,44H,7-10,14-15H2,1-2H3,(H,46,47)
• InChIKey: MMSJONQCBXGFSF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 144.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.14
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516373) is 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cc(C(F)(F)F)c(N3CCN(C)C(CO)C3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is MMSJONQCBXGFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF3N6O5S/c1-17-40-25-12-24(33(35,36)37)29(42-8-7-41(2)19(14-42)15-44)22(13-38)27(25)31(45)43(17)9-10-48-26-4-3-18(34)11-21(26)20-5-6-39-28-23(32(46)47)16-49-30(20)28/h3-6,11-12,16,19,44H,7-10,14-15H2,1-2H3,(H,46,47).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 713.14 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-6-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).