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

C34H28ClF3N6O5S — CID 155571206

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

7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 155571206) has the molecular formula C34H28ClF3N6O5S and a molecular weight of 725.15 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-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-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 155571206
• Molecular Formula: C34H28ClF3N6O5S
• Molecular Weight: 725.15 g/mol
• Exact Mass: 724.15
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-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(C4COC4)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C34H28ClF3N6O5S/c1-18-41-26-13-25(34(36,37)38)30(43-8-6-42(7-9-43)20-15-48-16-20)23(14-39)28(26)32(45)44(18)10-11-49-27-3-2-19(35)12-22(27)21-4-5-40-29-24(33(46)47)17-50-31(21)29/h2-5,12-13,17,20H,6-11,15-16H2,1H3,(H,46,47)
• InChIKey: PGKOEXFTQWTWBV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 133.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.15
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-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-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 155571206) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-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-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-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-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-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(C4COC4)CC3)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-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is PGKOEXFTQWTWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF3N6O5S/c1-18-41-26-13-25(34(36,37)38)30(43-8-6-42(7-9-43)20-15-48-16-20)23(14-39)28(26)32(45)44(18)10-11-49-27-3-2-19(35)12-22(27)21-4-5-40-29-24(33(46)47)17-50-31(21)29/h2-5,12-13,17,20H,6-11,15-16H2,1H3,(H,46,47).

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

7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 725.15 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155571206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).