2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C₂₃H₂₉N₅O₃S — CID 158052632

About 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 158052632) has the molecular formula C₂₃H₂₉N₅O₃S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 158052632
• Molecular Formula: C₂₃H₂₉N₅O₃S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.20
• IUPAC Name: 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)CC4CC5CCC4C5)CC3)nc21
• InChI: InChI=1S/C23H29N5O3S/c1-2-26-13-18(22(30)31)20(29)17-12-24-23(25-21(17)26)28-7-5-27(6-8-28)19(32)11-16-10-14-3-4-15(16)9-14/h12-16H,2-11H2,1H3,(H,30,31)
• InChIKey: FJQXTUXOZUONTP-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 158052632) is 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)CC4CC5CCC4C5)CC3)nc21.

What is the InChIKey of 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is FJQXTUXOZUONTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-2-26-13-18(22(30)31)20(29)17-12-24-23(25-21(17)26)28-7-5-27(6-8-28)19(32)11-16-10-14-3-4-15(16)9-14/h12-16H,2-11H2,1H3,(H,30,31).

What are the key properties of 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 455.58 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 158052632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158052632 — identifiers, structure, computed properties (public domain)

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