7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione

C24H23FN4O2 — CID 46047594

IUPAC7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C24H23FN4O2/c1-4-13-28-23(30)21-22(26-15-27(21)14-18-7-5-6-8-20(18)25)29(24(28)31)19-11-9-17(10-12-19)16(2)3/h4-12,15-16H,1,13-14H2,2-3H3
InChIKeyTTWSNJARYIHMSN-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.85
Rot. Bonds6

About 7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione

7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione (PubChem CID 46047594) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
PubChem CID46047594
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C24H23FN4O2/c1-4-13-28-23(30)21-22(26-15-27(21)14-18-7-5-6-8-20(18)25)29(24(28)31)19-11-9-17(10-12-19)16(2)3/h4-12,15-16H,1,13-14H2,2-3H3
InChIKeyTTWSNJARYIHMSN-UHFFFAOYSA-N
XLogP3.85
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione (CID 46047594) is 7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(ncn2Cc2ccccc2F)n(-c2ccc(C(C)C)cc2)c1=O.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione?
The InChIKey is TTWSNJARYIHMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-4-13-28-23(30)21-22(26-15-27(21)14-18-7-5-6-8-20(18)25)29(24(28)31)19-11-9-17(10-12-19)16(2)3/h4-12,15-16H,1,13-14H2,2-3H3.
What are the key properties of 7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione?
7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione has a molecular weight of 418.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46047594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).