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

C31H26ClN5O4S — CID 164516260

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

7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-propylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516260) has the molecular formula C31H26ClN5O4S and a molecular weight of 600.10 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-propylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-propylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516260
• Molecular Formula: C31H26ClN5O4S
• Molecular Weight: 600.10 g/mol
• Exact Mass: 599.14
• IUPAC Name: 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-propylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: CCCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cnc(C4CC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C31H26ClN5O4S/c1-3-4-19-12-21(29-28(36-19)23(15-42-29)31(39)40)20-11-18(32)7-8-25(20)41-10-9-37-16(2)35-24-14-34-27(17-5-6-17)22(13-33)26(24)30(37)38/h7-8,11-12,14-15,17H,3-6,9-10H2,1-2H3,(H,39,40)
• InChIKey: GJZSQVSIQLWUHP-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 130.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.10
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-propylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516260) is 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-propylthieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-propylthieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-propylthieno[3,2-b]pyridine-3-carboxylic acid is CCCc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cnc(C4CC4)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

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

The InChIKey is GJZSQVSIQLWUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O4S/c1-3-4-19-12-21(29-28(36-19)23(15-42-29)31(39)40)20-11-18(32)7-8-25(20)41-10-9-37-16(2)35-24-14-34-27(17-5-6-17)22(13-33)26(24)30(37)38/h7-8,11-12,14-15,17H,3-6,9-10H2,1-2H3,(H,39,40).

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

7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-propylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 600.10 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-(5-cyano-6-cyclopropyl-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-5-propylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).