7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C33H32ClN7O4S — CID 164516419

About 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516419) has the molecular formula C33H32ClN7O4S and a molecular weight of 658.18 g/mol. Its IUPAC name is 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516419
• Molecular Formula: C33H32ClN7O4S
• Molecular Weight: 658.18 g/mol
• Exact Mass: 657.19
• IUPAC Name: 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cnc(N3CCN(C(C)(C)C)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C33H32ClN7O4S/c1-19-38-25-17-37-30(39-9-11-40(12-10-39)33(2,3)4)23(16-35)27(25)31(42)41(19)13-14-45-26-6-5-20(34)15-22(26)21-7-8-36-28-24(32(43)44)18-46-29(21)28/h5-8,15,17-18H,9-14H2,1-4H3,(H,43,44)
• InChIKey: PJLFQSUNNPAPFA-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.18
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516419) is 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cnc(N3CCN(C(C)(C)C)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is PJLFQSUNNPAPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN7O4S/c1-19-38-25-17-37-30(39-9-11-40(12-10-39)33(2,3)4)23(16-35)27(25)31(42)41(19)13-14-45-26-6-5-20(34)15-22(26)21-7-8-36-28-24(32(43)44)18-46-29(21)28/h5-8,15,17-18H,9-14H2,1-4H3,(H,43,44).

What are the key properties of 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 658.18 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[6-(4-tert-butylpiperazin-1-yl)-5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]-5-chlorophenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164516419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).