3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione

C17H17FN4O2 — CID 46047221

IUPAC3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2/c1-4-9-20-10-19-15-14(20)16(23)21(11(2)3)17(24)22(15)13-7-5-12(18)6-8-13/h4-8,10-11H,1,9H2,2-3H3
InChIKeyVFCDVQHJRYNNRU-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.25
Rot. Bonds4

About 3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione

3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione (PubChem CID 46047221) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione
PubChem CID46047221
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2/c1-4-9-20-10-19-15-14(20)16(23)21(11(2)3)17(24)22(15)13-7-5-12(18)6-8-13/h4-8,10-11H,1,9H2,2-3H3
InChIKeyVFCDVQHJRYNNRU-UHFFFAOYSA-N
XLogP2.25
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione
CID 83280401
3-(4-fluorophenyl)-1-(furan-2-ylmethyl)-7-prop-2-enylpurine-2,6-dione
CID 46061012
3-(3,4-difluorophenyl)-7-[(4-fluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 46047759
methyl 4-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46047182
1-ethyl-3-(3-fluorophenyl)-7-prop-2-enylpurine-2,6-dione
CID 46047023
ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329532
3-(3,4-difluorophenyl)-7-[(2,6-difluorophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853210
methyl 3-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46158868
7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047594
1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060743
7-ethyl-3-(4-methylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047459
3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione
CID 46047246

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione (CID 46047221) is 3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione is C=CCn1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is VFCDVQHJRYNNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-4-9-20-10-19-15-14(20)16(23)21(11(2)3)17(24)22(15)13-7-5-12(18)6-8-13/h4-8,10-11H,1,9H2,2-3H3.
What are the key properties of 3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione?
3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 328.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-propan-2-yl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46047221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).