(2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H23FN6O2S — CID 135136982

About (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136982) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 135136982
• Molecular Formula: C24H23FN6O2S
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.16
• IUPAC Name: (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: Cc1cnc2c(-c3nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c(F)c(-c4cccs4)n3)c[nH]c2n1
• InChI: InChI=1S/C24H23FN6O2S/c1-11-9-26-19-14(10-27-23(19)28-11)21-30-20(15-3-2-8-34-15)17(25)22(31-21)29-18-13-6-4-12(5-7-13)16(18)24(32)33/h2-3,8-10,12-13,16,18H,4-7H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)/t12?,13?,16-,18-/m0/s1
• InChIKey: AYVZDCZJUZMNBO-WIDPDILFSA-N
• XLogP: 4.89
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136982) is (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1cnc2c(-c3nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c(F)c(-c4cccs4)n3)c[nH]c2n1.

What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is AYVZDCZJUZMNBO-WIDPDILFSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-11-9-26-19-14(10-27-23(19)28-11)21-30-20(15-3-2-8-34-15)17(25)22(31-21)29-18-13-6-4-12(5-7-13)16(18)24(32)33/h2-3,8-10,12-13,16,18H,4-7H2,1H3,(H,27,28)(H,32,33)(H,29,30,31)/t12?,13?,16-,18-/m0/s1.

What are the key properties of (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).