[2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C20H23FN6O — CID 163979611

About [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 163979611) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 163979611
• Molecular Formula: C20H23FN6O
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.19
• IUPAC Name: [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: C=NN(C)c1cccc(F)c1C(=O)N1CC2CC(Nc3cnc(C)cn3)C1C2
• InChI: InChI=1S/C20H23FN6O/c1-12-9-24-18(10-23-12)25-15-7-13-8-17(15)27(11-13)20(28)19-14(21)5-4-6-16(19)26(3)22-2/h4-6,9-10,13,15,17H,2,7-8,11H2,1,3H3,(H,24,25)
• InChIKey: SXFVKMQJRBESTA-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.44
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 163979611) is [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is C=NN(C)c1cccc(F)c1C(=O)N1CC2CC(Nc3cnc(C)cn3)C1C2.

What is the InChIKey of [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is SXFVKMQJRBESTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-12-9-24-18(10-23-12)25-15-7-13-8-17(15)27(11-13)20(28)19-14(21)5-4-6-16(19)26(3)22-2/h4-6,9-10,13,15,17H,2,7-8,11H2,1,3H3,(H,24,25).

What are the key properties of [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

[2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 382.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-6-[methyl-(methylideneamino)amino]phenyl]-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 163979611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).