N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

C24H27FN6 — CID 129228806

About N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 129228806) has the molecular formula C24H27FN6 and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 129228806
• Molecular Formula: C24H27FN6
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.23
• IUPAC Name: N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)n1ccc2c(N[C@@H]3CC4CCC3CC4)nc(-c3c[nH]c4nc(F)ccc34)nc21
• InChI: InChI=1S/C24H27FN6/c1-13(2)31-10-9-17-22(27-19-11-14-3-5-15(19)6-4-14)29-23(30-24(17)31)18-12-26-21-16(18)7-8-20(25)28-21/h7-10,12-15,19H,3-6,11H2,1-2H3,(H,26,28)(H,27,29,30)/t14?,15?,19-/m1/s1
• InChIKey: VZXGKZLTZWTSID-JFIBYHEFSA-N
• XLogP: 5.69
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 129228806) is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is CC(C)n1ccc2c(N[C@@H]3CC4CCC3CC4)nc(-c3c[nH]c4nc(F)ccc34)nc21.

What is the InChIKey of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is VZXGKZLTZWTSID-JFIBYHEFSA-N. The full InChI is InChI=1S/C24H27FN6/c1-13(2)31-10-9-17-22(27-19-11-14-3-5-15(19)6-4-14)29-23(30-24(17)31)18-12-26-21-16(18)7-8-20(25)28-21/h7-10,12-15,19H,3-6,11H2,1-2H3,(H,26,28)(H,27,29,30)/t14?,15?,19-/m1/s1.

What are the key properties of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?

N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 418.52 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 129228806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).