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

C32H28ClF2N7O4S — CID 164516467

About 7-[5-chloro-2-[2-[5-cyano-6-[4-(1,3-difluoropropan-2-yl)piperazin-1-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-[4-(1,3-difluoropropan-2-yl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516467) has the molecular formula C32H28ClF2N7O4S and a molecular weight of 680.14 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-[4-(1,3-difluoropropan-2-yl)piperazin-1-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-[4-(1,3-difluoropropan-2-yl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516467
• Molecular Formula: C32H28ClF2N7O4S
• Molecular Weight: 680.14 g/mol
• Exact Mass: 679.16
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-[4-(1,3-difluoropropan-2-yl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cnc(N3CCN(C(CF)CF)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C32H28ClF2N7O4S/c1-18-39-25-16-38-30(41-8-6-40(7-9-41)20(13-34)14-35)23(15-36)27(25)31(43)42(18)10-11-46-26-3-2-19(33)12-22(26)21-4-5-37-28-24(32(44)45)17-47-29(21)28/h2-5,12,16-17,20H,6-11,13-14H2,1H3,(H,44,45)
• InChIKey: SARUOBXFEODIHQ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 137.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.14
LogP ≤ 5	5.11
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-[4-(1,3-difluoropropan-2-yl)piperazin-1-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-[4-(1,3-difluoropropan-2-yl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516467) is 7-[5-chloro-2-[2-[5-cyano-6-[4-(1,3-difluoropropan-2-yl)piperazin-1-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-[4-(1,3-difluoropropan-2-yl)piperazin-1-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-[4-(1,3-difluoropropan-2-yl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cnc(N3CCN(C(CF)CF)CC3)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-[4-(1,3-difluoropropan-2-yl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is SARUOBXFEODIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF2N7O4S/c1-18-39-25-16-38-30(41-8-6-40(7-9-41)20(13-34)14-35)23(15-36)27(25)31(43)42(18)10-11-46-26-3-2-19(33)12-22(26)21-4-5-37-28-24(32(44)45)17-47-29(21)28/h2-5,12,16-17,20H,6-11,13-14H2,1H3,(H,44,45).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-[4-(1,3-difluoropropan-2-yl)piperazin-1-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-[4-(1,3-difluoropropan-2-yl)piperazin-1-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 680.14 g/mol, XLogP of 5.11, 10 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-[4-(1,3-difluoropropan-2-yl)piperazin-1-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 164516467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).