2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine

C₁₉H₁₂ClFN₆S — CID 67408429

About 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine

2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine (PubChem CID 67408429) has the molecular formula C₁₉H₁₂ClFN₆S and a molecular weight of 410.87 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine.

Molecular Properties

• Compound Name: 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine
• PubChem CID: 67408429
• Molecular Formula: C₁₉H₁₂ClFN₆S
• Molecular Weight: 410.87 g/mol
• Exact Mass: 410.05
• IUPAC Name: 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine
• SMILES: Fc1ccc(CSc2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)cc1Cl
• InChI: InChI=1S/C19H12ClFN6S/c20-14-5-11(1-4-15(14)21)9-28-19-22-8-17-18(25-19)27(10-23-17)13-3-2-12-7-24-26-16(12)6-13/h1-8,10H,9H2,(H,24,26)
• InChIKey: SWSXCXNEXXPSON-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.87
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine?

The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine (CID 67408429) is 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine.

What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine?

The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine is Fc1ccc(CSc2ncc3ncn(-c4ccc5cn[nH]c5c4)c3n2)cc1Cl.

What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine?

The InChIKey is SWSXCXNEXXPSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN6S/c20-14-5-11(1-4-15(14)21)9-28-19-22-8-17-18(25-19)27(10-23-17)13-3-2-12-7-24-26-16(12)6-13/h1-8,10H,9H2,(H,24,26).

What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine?

2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine has a molecular weight of 410.87 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-4-fluorophenyl)methylsulfanyl]-9-(1H-indazol-6-yl)purine is sourced from PubChem (CID 67408429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67408429 — identifiers, structure, computed properties (public domain)

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