3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one

C23H23ClFN5O2 — CID 121389884

IUPAC3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OC(C)C)c(F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClFN5O2/c1-4-29-13-26-21-20(29)22(31)28-23(30(21)12-15-5-7-16(24)8-6-15)27-17-9-10-19(18(25)11-17)32-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,27,28,31)
InChIKeyORTYJYOZVIFNRI-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.98
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one

3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one (PubChem CID 121389884) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one
PubChem CID121389884
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC Name3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OC(C)C)c(F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClFN5O2/c1-4-29-13-26-21-20(29)22(31)28-23(30(21)12-15-5-7-16(24)8-6-15)27-17-9-10-19(18(25)11-17)32-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,27,28,31)
InChIKeyORTYJYOZVIFNRI-UHFFFAOYSA-N
XLogP4.98
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.98
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-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one (CID 121389884) is 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one is CCn1cnc2c1c(=O)nc(Nc1ccc(OC(C)C)c(F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one?
The InChIKey is ORTYJYOZVIFNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-4-29-13-26-21-20(29)22(31)28-23(30(21)12-15-5-7-16(24)8-6-15)27-17-9-10-19(18(25)11-17)32-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,27,28,31).
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one?
3-[(4-chlorophenyl)methyl]-7-ethyl-2-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one has a molecular weight of 455.92 g/mol, XLogP of 4.98, 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-(3-fluoro-4-propan-2-yloxyanilino)purin-6-one is sourced from PubChem (CID 121389884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).