FU3

C₂₁H₂₀Cl₂F₃N₅O₂ — CID 51049657

About FU3

FU3 (PubChem CID 51049657) has the molecular formula C₂₁H₂₀Cl₂F₃N₅O₂ and a molecular weight of 502.32 g/mol. Its IUPAC name is 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: FU3
• PubChem CID: 51049657
• Molecular Formula: C₂₁H₂₀Cl₂F₃N₅O₂
• Molecular Weight: 502.32 g/mol
• Exact Mass: 501.09
• IUPAC Name: 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: Nc1nc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)c2cn(C(=O)NC3CCC3)cc2n1
• InChI: InChI=1S/C21H20Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-10,12H,1-6H2,(H2,27,29)(H,28,32)
• InChIKey: IQHGMFKIKSSEIL-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.32
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of FU3?

The IUPAC name of FU3 (CID 51049657) is 2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]pyrrolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for FU3?

The canonical SMILES for FU3 is Nc1nc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)c2cn(C(=O)NC3CCC3)cc2n1.

What is the InChIKey of FU3?

The InChIKey is IQHGMFKIKSSEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N5O2/c22-11-7-14(23)17(16(8-11)33-6-2-5-21(24,25)26)18-13-9-31(10-15(13)29-19(27)30-18)20(32)28-12-3-1-4-12/h7-10,12H,1-6H2,(H2,27,29)(H,28,32).

What are the key properties of FU3?

FU3 has a molecular weight of 502.32 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for FU3 is sourced from PubChem (CID 51049657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51049657 — identifiers, structure, computed properties (public domain)

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