5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine

C₁₉H₂₆FN₅ — CID 139439441

About 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine

5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine (PubChem CID 139439441) has the molecular formula C₁₉H₂₆FN₅ and a molecular weight of 343.45 g/mol. Its IUPAC name is 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine
• PubChem CID: 139439441
• Molecular Formula: C₁₉H₂₆FN₅
• Molecular Weight: 343.45 g/mol
• Exact Mass: 343.22
• IUPAC Name: 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine
• SMILES: CC(C)NN(C)Cc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F
• InChI: InChI=1S/C19H26FN5/c1-12(2)24-25(3)11-16-14(13-5-4-6-13)7-8-15(19(16)20)17-9-23-18(21)10-22-17/h7-10,12-13,24H,4-6,11H2,1-3H3,(H2,21,23)
• InChIKey: IKCBVVAVEIOKHN-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 67.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.45
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine?

The IUPAC name of 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine (CID 139439441) is 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine.

What is the SMILES notation for 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine?

The canonical SMILES for 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine is CC(C)NN(C)Cc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F.

What is the InChIKey of 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine?

The InChIKey is IKCBVVAVEIOKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5/c1-12(2)24-25(3)11-16-14(13-5-4-6-13)7-8-15(19(16)20)17-9-23-18(21)10-22-17/h7-10,12-13,24H,4-6,11H2,1-3H3,(H2,21,23).

What are the key properties of 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine?

5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine has a molecular weight of 343.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-cyclobutyl-2-fluoro-3-[[methyl-(propan-2-ylamino)amino]methyl]phenyl]pyrazin-2-amine is sourced from PubChem (CID 139439441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139439441 — identifiers, structure, computed properties (public domain)

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