7-[5-chloro-2-[2-[5-cyano-6-[6-(2,2-dimethylcyclopropyl)-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

C35H32ClN7O4S — CID 164516533

About 7-[5-chloro-2-[2-[5-cyano-6-[6-(2,2-dimethylcyclopropyl)-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-(2,2-dimethylcyclopropyl)-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 164516533) has the molecular formula C35H32ClN7O4S and a molecular weight of 682.21 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-[6-(2,2-dimethylcyclopropyl)-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-(2,2-dimethylcyclopropyl)-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: 164516533
• Molecular Formula: C35H32ClN7O4S
• Molecular Weight: 682.21 g/mol
• Exact Mass: 681.19
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-[6-(2,2-dimethylcyclopropyl)-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(C3CC3(C)C)C4)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C35H32ClN7O4S/c1-19-40-25-13-39-31(42-17-35(18-42)15-41(16-35)27-11-34(27,2)3)23(12-37)28(25)32(44)43(19)8-9-47-26-5-4-20(36)10-22(26)21-6-7-38-29-24(33(45)46)14-48-30(21)29/h4-7,10,13-14,27H,8-9,11,15-18H2,1-3H3,(H,45,46)
• InChIKey: BCEZBRCFYPTQRS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.21
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-(2,2-dimethylcyclopropyl)-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-(2,2-dimethylcyclopropyl)-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 164516533) is 7-[5-chloro-2-[2-[5-cyano-6-[6-(2,2-dimethylcyclopropyl)-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-(2,2-dimethylcyclopropyl)-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-(2,2-dimethylcyclopropyl)-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(C3CC3(C)C)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-(2,2-dimethylcyclopropyl)-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 BCEZBRCFYPTQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN7O4S/c1-19-40-25-13-39-31(42-17-35(18-42)15-41(16-35)27-11-34(27,2)3)23(12-37)28(25)32(44)43(19)8-9-47-26-5-4-20(36)10-22(26)21-6-7-38-29-24(33(45)46)14-48-30(21)29/h4-7,10,13-14,27H,8-9,11,15-18H2,1-3H3,(H,45,46).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-[6-(2,2-dimethylcyclopropyl)-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-(2,2-dimethylcyclopropyl)-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 682.21 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-(2,2-dimethylcyclopropyl)-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 164516533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).