3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one

C22H19ClF3N5O2 — CID 121389919

IUPAC3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OCC(F)(F)F)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF3N5O2/c1-2-30-13-27-19-18(30)20(32)29-21(31(19)11-14-3-5-15(23)6-4-14)28-16-7-9-17(10-8-16)33-12-22(24,25)26/h3-10,13H,2,11-12H2,1H3,(H,28,29,32)
InChIKeyXPXOCFHWSPMUDZ-UHFFFAOYSA-N
MW477.87 g/mol
LogP5.00
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one

3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one (PubChem CID 121389919) has the molecular formula C22H19ClF3N5O2 and a molecular weight of 477.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one
PubChem CID121389919
Molecular FormulaC22H19ClF3N5O2
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC Name3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OCC(F)(F)F)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF3N5O2/c1-2-30-13-27-19-18(30)20(32)29-21(31(19)11-14-3-5-15(23)6-4-14)28-16-7-9-17(10-8-16)33-12-22(24,25)26/h3-10,13H,2,11-12H2,1H3,(H,28,29,32)
InChIKeyXPXOCFHWSPMUDZ-UHFFFAOYSA-N
XLogP5.00
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one (CID 121389919) is 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one is CCn1cnc2c1c(=O)nc(Nc1ccc(OCC(F)(F)F)cc1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one?
The InChIKey is XPXOCFHWSPMUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2/c1-2-30-13-27-19-18(30)20(32)29-21(31(19)11-14-3-5-15(23)6-4-14)28-16-7-9-17(10-8-16)33-12-22(24,25)26/h3-10,13H,2,11-12H2,1H3,(H,28,29,32).
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one?
3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one has a molecular weight of 477.87 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-ethyl-2-[4-(2,2,2-trifluoroethoxy)anilino]purin-6-one is sourced from PubChem (CID 121389919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).