(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C22H18FN5O2S — CID 155529804

About (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 155529804) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
• PubChem CID: 155529804
• Molecular Formula: C22H18FN5O2S
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.12
• IUPAC Name: (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
• SMILES: O=C(O)[C@H]1C2C=CC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2sccc12
• InChI: InChI=1S/C22H18FN5O2S/c23-12-7-14-15(9-25-18(14)24-8-12)20-27-19(13-5-6-31-21(13)28-20)26-17-11-3-1-10(2-4-11)16(17)22(29)30/h1,3,5-11,16-17H,2,4H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,16-,17-/m0/s1
• InChIKey: UPSAMMSKBUFQIR-VOGSPBGVSA-N
• XLogP: 4.45
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 155529804) is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@H]1C2C=CC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2sccc12.

What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

The InChIKey is UPSAMMSKBUFQIR-VOGSPBGVSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-12-7-14-15(9-25-18(14)24-8-12)20-27-19(13-5-6-31-21(13)28-20)26-17-11-3-1-10(2-4-11)16(17)22(29)30/h1,3,5-11,16-17H,2,4H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,16-,17-/m0/s1.

What are the key properties of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 435.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 155529804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).