7-[5-chloro-2-[2-[5-cyano-6-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C34H28ClF2N7O4S — CID 164516571

About 7-[5-chloro-2-[2-[5-cyano-6-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-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-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516571) has the molecular formula C34H28ClF2N7O4S and a molecular weight of 704.16 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-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-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516571
• Molecular Formula: C34H28ClF2N7O4S
• Molecular Weight: 704.16 g/mol
• Exact Mass: 703.16
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cnc(N3CC4(C3)CN(C3CC(F)(F)C3)C4)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C34H28ClF2N7O4S/c1-18-41-25-12-40-30(43-16-33(17-43)14-42(15-33)20-9-34(36,37)10-20)23(11-38)27(25)31(45)44(18)6-7-48-26-3-2-19(35)8-22(26)21-4-5-39-28-24(32(46)47)13-49-29(21)28/h2-5,8,12-13,20H,6-7,9-10,14-17H2,1H3,(H,46,47)
• InChIKey: DJCOZHDTTLHQOH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.16
LogP ≤ 5	5.60
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-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-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-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516571) is 7-[5-chloro-2-[2-[5-cyano-6-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-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-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-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-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cnc(N3CC4(C3)CN(C3CC(F)(F)C3)C4)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-6-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is DJCOZHDTTLHQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF2N7O4S/c1-18-41-25-12-40-30(43-16-33(17-43)14-42(15-33)20-9-34(36,37)10-20)23(11-38)27(25)31(45)44(18)6-7-48-26-3-2-19(35)8-22(26)21-4-5-39-28-24(32(46)47)13-49-29(21)28/h2-5,8,12-13,20H,6-7,9-10,14-17H2,1H3,(H,46,47).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-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-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-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 704.16 g/mol, XLogP of 5.60, 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-6-[6-(3,3-difluorocyclobutyl)-2,6-diazaspiro[3.3]heptan-2-yl]-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 164516571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).