1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one

C22H17FN6O2 — CID 18753811

IUPAC1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-n5ccnc5C)cc4F)c(=O)c32)cc1
InChIInChI=1S/C22H17FN6O2/c1-14-24-9-10-27(14)16-5-8-19(18(23)11-16)29-13-26-21-20(22(29)30)28(12-25-21)15-3-6-17(31-2)7-4-15/h3-13H,1-2H3
InChIKeyIZHLJNLEAIDIEV-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.21
Rot. Bonds4

About 1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one

1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one (PubChem CID 18753811) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one
PubChem CID18753811
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-n5ccnc5C)cc4F)c(=O)c32)cc1
InChIInChI=1S/C22H17FN6O2/c1-14-24-9-10-27(14)16-5-8-19(18(23)11-16)29-13-26-21-20(22(29)30)28(12-25-21)15-3-6-17(31-2)7-4-15/h3-13H,1-2H3
InChIKeyIZHLJNLEAIDIEV-UHFFFAOYSA-N
XLogP3.21
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one?
The IUPAC name of 1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one (CID 18753811) is 1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one.
What is the SMILES notation for 1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one?
The canonical SMILES for 1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one is COc1ccc(-n2cnc3ncn(-c4ccc(-n5ccnc5C)cc4F)c(=O)c32)cc1.
What is the InChIKey of 1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one?
The InChIKey is IZHLJNLEAIDIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c1-14-24-9-10-27(14)16-5-8-19(18(23)11-16)29-13-26-21-20(22(29)30)28(12-25-21)15-3-6-17(31-2)7-4-15/h3-13H,1-2H3.
What are the key properties of 1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one?
1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one has a molecular weight of 416.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-7-(4-methoxyphenyl)purin-6-one is sourced from PubChem (CID 18753811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).