7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C33H31ClF3N5O4S — CID 164516008

About 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516008) has the molecular formula C33H31ClF3N5O4S and a molecular weight of 686.16 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516008
• Molecular Formula: C33H31ClF3N5O4S
• Molecular Weight: 686.16 g/mol
• Exact Mass: 685.17
• IUPAC Name: 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(N4CCC(C)(C)CC4)nc3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C33H31ClF3N5O4S/c1-17-13-21(28-26(38-17)22(16-47-28)31(44)45)20-14-19(34)5-6-25(20)46-12-11-42-18(2)39-24-15-23(33(35,36)37)29(40-27(24)30(42)43)41-9-7-32(3,4)8-10-41/h5-6,13-16H,7-12H2,1-4H3,(H,44,45)
• InChIKey: NVJKJWUFPJPOLW-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.16
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516008) is 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cc(C(F)(F)F)c(N4CCC(C)(C)CC4)nc3c2=O)c2scc(C(=O)O)c2n1.

What is the InChIKey of 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is NVJKJWUFPJPOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N5O4S/c1-17-13-21(28-26(38-17)22(16-47-28)31(44)45)20-14-19(34)5-6-25(20)46-12-11-42-18(2)39-24-15-23(33(35,36)37)29(40-27(24)30(42)43)41-9-7-32(3,4)8-10-41/h5-6,13-16H,7-12H2,1-4H3,(H,44,45).

What are the key properties of 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 686.16 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[6-(4,4-dimethylpiperidin-1-yl)-2-methyl-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).