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

C34H25ClN6O4S — CID 164516170

About 7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516170) has the molecular formula C34H25ClN6O4S and a molecular weight of 649.13 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516170
• Molecular Formula: C34H25ClN6O4S
• Molecular Weight: 649.13 g/mol
• Exact Mass: 648.13
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cnc(N4CCc5ccccc54)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1
• InChI: InChI=1S/C34H25ClN6O4S/c1-18-13-23(31-30(38-18)25(17-46-31)34(43)44)22-14-21(35)7-8-28(22)45-12-11-40-19(2)39-26-16-37-32(24(15-36)29(26)33(40)42)41-10-9-20-5-3-4-6-27(20)41/h3-8,13-14,16-17H,9-12H2,1-2H3,(H,43,44)
• InChIKey: PUWVJEIRVPZSAW-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 134.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.13
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid (CID 164516170) is 7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3cnc(N4CCc5ccccc54)c(C#N)c3c2=O)c2scc(C(=O)O)c2n1.

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

The InChIKey is PUWVJEIRVPZSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25ClN6O4S/c1-18-13-23(31-30(38-18)25(17-46-31)34(43)44)22-14-21(35)7-8-28(22)45-12-11-40-19(2)39-26-16-37-32(24(15-36)29(26)33(40)42)41-10-9-20-5-3-4-6-27(20)41/h3-8,13-14,16-17H,9-12H2,1-2H3,(H,43,44).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 649.13 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-6-(2,3-dihydroindol-1-yl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]-5-methylthieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).