LUSGQYPAKJPYRG-UHFFFAOYSA-N

C₂₄H₂₉N₅O₃S — CID 11431274

About LUSGQYPAKJPYRG-UHFFFAOYSA-N

LUSGQYPAKJPYRG-UHFFFAOYSA-N (PubChem CID 11431274) has the molecular formula C₂₄H₂₉N₅O₃S and a molecular weight of 467.60 g/mol. Its IUPAC name is 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: LUSGQYPAKJPYRG-UHFFFAOYSA-N
• PubChem CID: 11431274
• Molecular Formula: C₂₄H₂₉N₅O₃S
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.20
• IUPAC Name: 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine
• SMILES: CC(C)=CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
• InChI: InChI=1S/C24H29N5O3S/c1-16(2)12-13-32-15-21-22(23(25)29-24(26)28-21)18-6-8-19(9-7-18)27-14-17-4-10-20(11-5-17)33(3,30)31/h4-12,27H,13-15H2,1-3H3,(H4,25,26,28,29)
• InChIKey: LUSGQYPAKJPYRG-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of LUSGQYPAKJPYRG-UHFFFAOYSA-N?

The IUPAC name of LUSGQYPAKJPYRG-UHFFFAOYSA-N (CID 11431274) is 6-(3-methylbut-2-enoxymethyl)-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for LUSGQYPAKJPYRG-UHFFFAOYSA-N?

The canonical SMILES for LUSGQYPAKJPYRG-UHFFFAOYSA-N is CC(C)=CCOCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1.

What is the InChIKey of LUSGQYPAKJPYRG-UHFFFAOYSA-N?

The InChIKey is LUSGQYPAKJPYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-16(2)12-13-32-15-21-22(23(25)29-24(26)28-21)18-6-8-19(9-7-18)27-14-17-4-10-20(11-5-17)33(3,30)31/h4-12,27H,13-15H2,1-3H3,(H4,25,26,28,29).

What are the key properties of LUSGQYPAKJPYRG-UHFFFAOYSA-N?

LUSGQYPAKJPYRG-UHFFFAOYSA-N has a molecular weight of 467.60 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for LUSGQYPAKJPYRG-UHFFFAOYSA-N is sourced from PubChem (CID 11431274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11431274 — identifiers, structure, computed properties (public domain)

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