7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

C32H22ClFN6O4S — CID 164516237

About 7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516237) has the molecular formula C32H22ClFN6O4S and a molecular weight of 641.08 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516237
• Molecular Formula: C32H22ClFN6O4S
• Molecular Weight: 641.08 g/mol
• Exact Mass: 640.11
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cnc(-c4cc(F)cnc4C)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C32H22ClFN6O4S/c1-15-8-22(30-29(38-15)24(14-45-30)32(42)43)21-9-18(33)4-5-26(21)44-7-6-40-17(3)39-25-13-37-28(23(11-35)27(25)31(40)41)20-10-19(34)12-36-16(20)2/h4-5,8-10,12-14H,6-7H2,1-3H3,(H,42,43)
• InChIKey: XGTWEFUMPDMUBN-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 143.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.08
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516237) is 7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-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-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cnc(-c4cc(F)cnc4C)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is XGTWEFUMPDMUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClFN6O4S/c1-15-8-22(30-29(38-15)24(14-45-30)32(42)43)21-9-18(33)4-5-26(21)44-7-6-40-17(3)39-25-13-37-28(23(11-35)27(25)31(40)41)20-10-19(34)12-36-16(20)2/h4-5,8-10,12-14H,6-7H2,1-3H3,(H,42,43).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 641.08 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-6-(5-fluoro-2-methyl-3-pyridinyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).