N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

C24H27FN6 — CID 129228858

About N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5-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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 129228858) 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-(5-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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 129228858
• Molecular Formula: C24H27FN6
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.23
• IUPAC Name: N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5-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]c4ncc(F)cc34)nc21
• InChI: InChI=1S/C24H27FN6/c1-13(2)31-8-7-17-22(28-20-9-14-3-5-15(20)6-4-14)29-23(30-24(17)31)19-12-27-21-18(19)10-16(25)11-26-21/h7-8,10-15,20H,3-6,9H2,1-2H3,(H,26,27)(H,28,29,30)/t14?,15?,20-/m1/s1
• InChIKey: OXLLEFWTDMPZQI-NODKNVJMSA-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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5-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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 129228858) is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5-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-(5-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-(5-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]c4ncc(F)cc34)nc21.

What is the InChIKey of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?

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

What are the key properties of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(5-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-(5-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-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 129228858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).