3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one

C25H18ClF3N6O2 — CID 121389930

IUPAC3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one
SMILESO=c1nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c2ncn(CC(F)(F)F)c12
InChIInChI=1S/C25H18ClF3N6O2/c26-17-6-4-16(5-7-17)13-35-22-21(34(15-31-22)14-25(27,28)29)23(36)33-24(35)32-18-8-10-19(11-9-18)37-20-3-1-2-12-30-20/h1-12,15H,13-14H2,(H,32,33,36)
InChIKeyFATNJRPEWMQOLO-UHFFFAOYSA-N
MW526.91 g/mol
LogP5.79
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one

3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one (PubChem CID 121389930) has the molecular formula C25H18ClF3N6O2 and a molecular weight of 526.91 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one
PubChem CID121389930
Molecular FormulaC25H18ClF3N6O2
Molecular Weight526.91 g/mol
Exact Mass526.11
IUPAC Name3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one
SMILESO=c1nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c2ncn(CC(F)(F)F)c12
InChIInChI=1S/C25H18ClF3N6O2/c26-17-6-4-16(5-7-17)13-35-22-21(34(15-31-22)14-25(27,28)29)23(36)33-24(35)32-18-8-10-19(11-9-18)37-20-3-1-2-12-30-20/h1-12,15H,13-14H2,(H,32,33,36)
InChIKeyFATNJRPEWMQOLO-UHFFFAOYSA-N
XLogP5.79
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.91
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one (CID 121389930) is 3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one is O=c1nc(Nc2ccc(Oc3ccccn3)cc2)n(Cc2ccc(Cl)cc2)c2ncn(CC(F)(F)F)c12.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one?
The InChIKey is FATNJRPEWMQOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O2/c26-17-6-4-16(5-7-17)13-35-22-21(34(15-31-22)14-25(27,28)29)23(36)33-24(35)32-18-8-10-19(11-9-18)37-20-3-1-2-12-30-20/h1-12,15H,13-14H2,(H,32,33,36).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one?
3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one has a molecular weight of 526.91 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-(4-pyridin-2-yloxyanilino)-7-(2,2,2-trifluoroethyl)purin-6-one is sourced from PubChem (CID 121389930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).