7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C34H32ClN7O4S — CID 164516062

About 7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516062) has the molecular formula C34H32ClN7O4S and a molecular weight of 670.20 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516062
• Molecular Formula: C34H32ClN7O4S
• Molecular Weight: 670.20 g/mol
• Exact Mass: 669.19
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2c(N(C)C3CC4CCC(C3)N4C)ncc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C34H32ClN7O4S/c1-18-39-30-28(19(15-36)16-38-32(30)41(3)23-13-21-5-6-22(14-23)40(21)2)33(43)42(18)10-11-46-27-7-4-20(35)12-25(27)24-8-9-37-29-26(34(44)45)17-47-31(24)29/h4,7-9,12,16-17,21-23H,5-6,10-11,13-14H2,1-3H3,(H,44,45)
• InChIKey: JGEBIEUUPVMPLU-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.20
LogP ≤ 5	5.74
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-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516062) is 7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2c(N(C)C3CC4CCC(C3)N4C)ncc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is JGEBIEUUPVMPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN7O4S/c1-18-39-30-28(19(15-36)16-38-32(30)41(3)23-13-21-5-6-22(14-23)40(21)2)33(43)42(18)10-11-46-27-7-4-20(35)12-25(27)24-8-9-37-29-26(34(44)45)17-47-31(24)29/h4,7-9,12,16-17,21-23H,5-6,10-11,13-14H2,1-3H3,(H,44,45).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-2-methyl-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 670.20 g/mol, XLogP of 5.74, 8 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-8-[methyl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).