6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine

C14H12FIN4 — CID 89342227

IUPAC6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine
SMILESCc1nn(C)c2nc(-c3ccccc3F)nc(CI)c12
InChIInChI=1S/C14H12FIN4/c1-8-12-11(7-16)17-13(18-14(12)20(2)19-8)9-5-3-4-6-10(9)15/h3-6H,7H2,1-2H3
InChIKeyGXTCSWWUJQFOMN-UHFFFAOYSA-N
MW382.18 g/mol
LogP3.41
Rot. Bonds2

About 6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine

6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine (PubChem CID 89342227) has the molecular formula C14H12FIN4 and a molecular weight of 382.18 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine
PubChem CID89342227
Molecular FormulaC14H12FIN4
Molecular Weight382.18 g/mol
Exact Mass382.01
IUPAC Name6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine
SMILESCc1nn(C)c2nc(-c3ccccc3F)nc(CI)c12
InChIInChI=1S/C14H12FIN4/c1-8-12-11(7-16)17-13(18-14(12)20(2)19-8)9-5-3-4-6-10(9)15/h3-6H,7H2,1-2H3
InChIKeyGXTCSWWUJQFOMN-UHFFFAOYSA-N
XLogP3.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine (CID 89342227) is 6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine is Cc1nn(C)c2nc(-c3ccccc3F)nc(CI)c12.
What is the InChIKey of 6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine?
The InChIKey is GXTCSWWUJQFOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FIN4/c1-8-12-11(7-16)17-13(18-14(12)20(2)19-8)9-5-3-4-6-10(9)15/h3-6H,7H2,1-2H3.
What are the key properties of 6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine?
6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine has a molecular weight of 382.18 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-4-(iodomethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 89342227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).