N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid

C28H35FN6O2 — CID 167449424

About N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid

N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid (PubChem CID 167449424) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid.

Molecular Properties

• Compound Name: N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid
• PubChem CID: 167449424
• Molecular Formula: C28H35FN6O2
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.28
• IUPAC Name: N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid
• SMILES: CCC(C)Cn1cc(-c2nc(NC3CC4CCC3CC4)c3ccn(C)c3n2)c2cc(F)cnc21.O=CO
• InChI: InChI=1S/C27H33FN6.CH2O2/c1-4-16(2)14-34-15-22(21-12-19(28)13-29-26(21)34)25-31-24(20-9-10-33(3)27(20)32-25)30-23-11-17-5-7-18(23)8-6-17;2-1-3/h9-10,12-13,15-18,23H,4-8,11,14H2,1-3H3,(H,30,31,32);1H,(H,2,3)
• InChIKey: AAHZYHMYCZQIBG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid?

The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid (CID 167449424) is N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid.

What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid?

The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid is CCC(C)Cn1cc(-c2nc(NC3CC4CCC3CC4)c3ccn(C)c3n2)c2cc(F)cnc21.O=CO.

What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid?

The InChIKey is AAHZYHMYCZQIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6.CH2O2/c1-4-16(2)14-34-15-22(21-12-19(28)13-29-26(21)34)25-31-24(20-9-10-33(3)27(20)32-25)30-23-11-17-5-7-18(23)8-6-17;2-1-3/h9-10,12-13,15-18,23H,4-8,11,14H2,1-3H3,(H,30,31,32);1H,(H,2,3).

What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid?

N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid has a molecular weight of 506.63 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;formic acid is sourced from PubChem (CID 167449424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).