2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one

C19H15F4N5O2 — CID 146364703

IUPAC2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
SMILESCc1ccc(-c2nc(N)nc3c2n(C)c(=O)n3Cc2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/C19H15F4N5O2/c1-9-3-6-13(30-9)14-15-16(26-17(24)25-14)28(18(29)27(15)2)8-10-4-5-11(20)7-12(10)19(21,22)23/h3-7H,8H2,1-2H3,(H2,24,25,26)
InChIKeyCPNYRBCEOJDESD-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.49
Rot. Bonds3

About 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one

2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one (PubChem CID 146364703) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one.

Molecular Properties

Compound Name2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
PubChem CID146364703
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC Name2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one
SMILESCc1ccc(-c2nc(N)nc3c2n(C)c(=O)n3Cc2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/C19H15F4N5O2/c1-9-3-6-13(30-9)14-15-16(26-17(24)25-14)28(18(29)27(15)2)8-10-4-5-11(20)7-12(10)19(21,22)23/h3-7H,8H2,1-2H3,(H2,24,25,26)
InChIKeyCPNYRBCEOJDESD-UHFFFAOYSA-N
XLogP3.49
TPSA91.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
The IUPAC name of 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one (CID 146364703) is 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one.
What is the SMILES notation for 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
The canonical SMILES for 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one is Cc1ccc(-c2nc(N)nc3c2n(C)c(=O)n3Cc2ccc(F)cc2C(F)(F)F)o1.
What is the InChIKey of 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
The InChIKey is CPNYRBCEOJDESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c1-9-3-6-13(30-9)14-15-16(26-17(24)25-14)28(18(29)27(15)2)8-10-4-5-11(20)7-12(10)19(21,22)23/h3-7H,8H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one?
2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one has a molecular weight of 421.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-7-methyl-6-(5-methylfuran-2-yl)purin-8-one is sourced from PubChem (CID 146364703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).