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

C35H28ClF3N6O3S — CID 164515832

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

7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]prop-1-ynyl]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164515832) has the molecular formula C35H28ClF3N6O3S and a molecular weight of 705.16 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]prop-1-ynyl]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]prop-1-ynyl]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164515832
• Molecular Formula: C35H28ClF3N6O3S
• Molecular Weight: 705.16 g/mol
• Exact Mass: 704.16
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]prop-1-ynyl]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2C#CCn2c(C)nc3cc(C(F)(F)F)c(CN4CCN(C)CC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C35H28ClF3N6O3S/c1-19-13-24(32-31(41-19)27(18-49-32)34(47)48)23-14-22(36)7-6-21(23)5-4-8-45-20(2)42-29-15-28(35(37,38)39)26(25(16-40)30(29)33(45)46)17-44-11-9-43(3)10-12-44/h6-7,13-15,18H,8-12,17H2,1-3H3,(H,47,48)
• InChIKey: OWUIRLUOYKZEHF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 115.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.16
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]prop-1-ynyl]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164515832) is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]prop-1-ynyl]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

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

The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]prop-1-ynyl]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2C#CCn2c(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-[3-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]prop-1-ynyl]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is OWUIRLUOYKZEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClF3N6O3S/c1-19-13-24(32-31(41-19)27(18-49-32)34(47)48)23-14-22(36)7-6-21(23)5-4-8-45-20(2)42-29-15-28(35(37,38)39)26(25(16-40)30(29)33(45)46)17-44-11-9-43(3)10-12-44/h6-7,13-15,18H,8-12,17H2,1-3H3,(H,47,48).

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

7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]prop-1-ynyl]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 705.16 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]prop-1-ynyl]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164515832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).