7-[5-chloro-2-[2-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C34H32ClF2N7O4S — CID 164516530

About 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-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-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516530) has the molecular formula C34H32ClF2N7O4S and a molecular weight of 708.19 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-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-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516530
• Molecular Formula: C34H32ClF2N7O4S
• Molecular Weight: 708.19 g/mol
• Exact Mass: 707.19
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: CCN(c1ncc2nc(C)n(CCOc3ccc(Cl)cc3-c3ccnc4c(C(=O)O)csc34)c(=O)c2c1C#N)C1CCN(CC(F)F)CC1
• InChI: InChI=1S/C34H32ClF2N7O4S/c1-3-43(21-7-10-42(11-8-21)17-28(36)37)32-24(15-38)29-26(16-40-32)41-19(2)44(33(29)45)12-13-48-27-5-4-20(35)14-23(27)22-6-9-39-30-25(34(46)47)18-49-31(22)30/h4-6,9,14,16,18,21,28H,3,7-8,10-13,17H2,1-2H3,(H,46,47)
• InChIKey: JUCKWYJIHWPZRJ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.19
LogP ≤ 5	6.23
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-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-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-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516530) is 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-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-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-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-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is CCN(c1ncc2nc(C)n(CCOc3ccc(Cl)cc3-c3ccnc4c(C(=O)O)csc34)c(=O)c2c1C#N)C1CCN(CC(F)F)CC1.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is JUCKWYJIHWPZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF2N7O4S/c1-3-43(21-7-10-42(11-8-21)17-28(36)37)32-24(15-38)29-26(16-40-32)41-19(2)44(33(29)45)12-13-48-27-5-4-20(35)14-23(27)22-6-9-39-30-25(34(46)47)18-49-31(22)30/h4-6,9,14,16,18,21,28H,3,7-8,10-13,17H2,1-2H3,(H,46,47).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-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-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 708.19 g/mol, XLogP of 6.23, 11 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-6-[[1-(2,2-difluoroethyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).