7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione

C17H15FN6O2 — CID 47088717

IUPAC7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2ccn(-c3cccc(F)c3)n2)n(C)c1=O
InChIInChI=1S/C17H15FN6O2/c1-21-15-14(16(25)22(2)17(21)26)23(10-19-15)9-12-6-7-24(20-12)13-5-3-4-11(18)8-13/h3-8,10H,9H2,1-2H3
InChIKeyBMULUTMNYJYALM-UHFFFAOYSA-N
MW354.35 g/mol
LogP0.81
Rot. Bonds3

About 7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 47088717) has the molecular formula C17H15FN6O2 and a molecular weight of 354.35 g/mol. Its IUPAC name is 7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID47088717
Molecular FormulaC17H15FN6O2
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Name7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2ccn(-c3cccc(F)c3)n2)n(C)c1=O
InChIInChI=1S/C17H15FN6O2/c1-21-15-14(16(25)22(2)17(21)26)23(10-19-15)9-12-6-7-24(20-12)13-5-3-4-11(18)8-13/h3-8,10H,9H2,1-2H3
InChIKeyBMULUTMNYJYALM-UHFFFAOYSA-N
XLogP0.81
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 47088717) is 7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2ccn(-c3cccc(F)c3)n2)n(C)c1=O.
What is the InChIKey of 7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is BMULUTMNYJYALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2/c1-21-15-14(16(25)22(2)17(21)26)23(10-19-15)9-12-6-7-24(20-12)13-5-3-4-11(18)8-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 354.35 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(3-fluorophenyl)pyrazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 47088717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).