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

C34H29ClF3N8O4PS — CID 155571190

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

[7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridin-3-yl]-imidazol-1-ylphosphinic acid (PubChem CID 155571190) has the molecular formula C34H29ClF3N8O4PS and a molecular weight of 769.15 g/mol. Its IUPAC name is [7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridin-3-yl]-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridin-3-yl]-imidazol-1-ylphosphinic acid
• PubChem CID: 155571190
• Molecular Formula: C34H29ClF3N8O4PS
• Molecular Weight: 769.15 g/mol
• Exact Mass: 768.14
• IUPAC Name: [7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridin-3-yl]-imidazol-1-ylphosphinic acid
• SMILES: Cc1nc2cc(C(F)(F)F)c(N3CCN(C)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(P(=O)(O)n3ccnc3)csc12
• InChI: InChI=1S/C34H29ClF3N8O4PS/c1-20-42-26-16-25(34(36,37)38)31(44-11-9-43(2)10-12-44)24(17-39)29(26)33(47)46(20)13-14-50-27-4-3-21(35)15-23(27)22-5-6-41-30-28(18-52-32(22)30)51(48,49)45-8-7-40-19-45/h3-8,15-16,18-19H,9-14H2,1-2H3,(H,48,49)
• InChIKey: VZMXSKPVIBQHNT-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 142.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.15
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridin-3-yl]-imidazol-1-ylphosphinic acid (CID 155571190) is [7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridin-3-yl]-imidazol-1-ylphosphinic acid.

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

The canonical SMILES for [7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridin-3-yl]-imidazol-1-ylphosphinic acid is Cc1nc2cc(C(F)(F)F)c(N3CCN(C)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(P(=O)(O)n3ccnc3)csc12.

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

The InChIKey is VZMXSKPVIBQHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClF3N8O4PS/c1-20-42-26-16-25(34(36,37)38)31(44-11-9-43(2)10-12-44)24(17-39)29(26)33(47)46(20)13-14-50-27-4-3-21(35)15-23(27)22-5-6-41-30-28(18-52-32(22)30)51(48,49)45-8-7-40-19-45/h3-8,15-16,18-19H,9-14H2,1-2H3,(H,48,49).

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

[7-[5-chloro-2-[2-[5-cyano-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridin-3-yl]-imidazol-1-ylphosphinic acid has a molecular weight of 769.15 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 12 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)-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridin-3-yl]-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 155571190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).