(2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C25H27FN6O2 — CID 129228707

About (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 129228707) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 129228707
• Molecular Formula: C25H27FN6O2
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.22
• IUPAC Name: (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: CC(C)n1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4nc(F)ccc34)nc21
• InChI: InChI=1S/C25H27FN6O2/c1-12(2)32-10-9-16-22(29-20-14-5-3-13(4-6-14)19(20)25(33)34)30-23(31-24(16)32)17-11-27-21-15(17)7-8-18(26)28-21/h7-14,19-20H,3-6H2,1-2H3,(H,27,28)(H,33,34)(H,29,30,31)/t13?,14?,19-,20-/m0/s1
• InChIKey: QGXBAXVERMIPRL-CLONCEMUSA-N
• XLogP: 5.00
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228707) is (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CC(C)n1ccc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4nc(F)ccc34)nc21.

What is the InChIKey of (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is QGXBAXVERMIPRL-CLONCEMUSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-12(2)32-10-9-16-22(29-20-14-5-3-13(4-6-14)19(20)25(33)34)30-23(31-24(16)32)17-11-27-21-15(17)7-8-18(26)28-21/h7-14,19-20H,3-6H2,1-2H3,(H,27,28)(H,33,34)(H,29,30,31)/t13?,14?,19-,20-/m0/s1.

What are the key properties of (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 462.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 129228707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).