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

C34H30ClF3N6O5S — CID 164515853

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

7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515853) has the molecular formula C34H30ClF3N6O5S and a molecular weight of 727.17 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515853
• Molecular Formula: C34H30ClF3N6O5S
• Molecular Weight: 727.17 g/mol
• Exact Mass: 726.16
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: COc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(CN4CCN(C)CC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C34H30ClF3N6O5S/c1-18-40-26-14-25(34(36,37)38)23(16-43-8-6-42(2)7-9-43)22(15-39)29(26)32(45)44(18)10-11-49-27-5-4-19(35)12-20(27)21-13-28(48-3)41-30-24(33(46)47)17-50-31(21)30/h4-5,12-14,17H,6-11,16H2,1-3H3,(H,46,47)
• InChIKey: DRPKVCCHYURFHN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 133.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.17
LogP ≤ 5	6.06
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-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid (CID 164515853) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid is COc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(CN4CCN(C)CC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

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

The InChIKey is DRPKVCCHYURFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF3N6O5S/c1-18-40-26-14-25(34(36,37)38)23(16-43-8-6-42(2)7-9-43)22(15-39)29(26)32(45)44(18)10-11-49-27-5-4-19(35)12-20(27)21-13-28(48-3)41-30-24(33(46)47)17-50-31(21)30/h4-5,12-14,17H,6-11,16H2,1-3H3,(H,46,47).

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

7-[5-chloro-2-[2-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 727.17 g/mol, XLogP of 6.06, 9 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-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]-5-methoxythieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).