9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine

C22H21F3N6O — CID 117092239

IUPAC9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine
SMILESCC(C)n1cnc2c(NCCc3ccccn3)nc(-c3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C22H21F3N6O/c1-14(2)31-13-28-18-20(27-11-9-16-7-3-4-10-26-16)29-19(30-21(18)31)15-6-5-8-17(12-15)32-22(23,24)25/h3-8,10,12-14H,9,11H2,1-2H3,(H,27,29,30)
InChIKeyWKVFJXNLBVTHLI-UHFFFAOYSA-N
MW442.45 g/mol
LogP5.02
Rot. Bonds7

About 9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine

9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine (PubChem CID 117092239) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine.

Molecular Properties

Compound Name9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine
PubChem CID117092239
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine
SMILESCC(C)n1cnc2c(NCCc3ccccn3)nc(-c3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C22H21F3N6O/c1-14(2)31-13-28-18-20(27-11-9-16-7-3-4-10-26-16)29-19(30-21(18)31)15-6-5-8-17(12-15)32-22(23,24)25/h3-8,10,12-14H,9,11H2,1-2H3,(H,27,29,30)
InChIKeyWKVFJXNLBVTHLI-UHFFFAOYSA-N
XLogP5.02
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine 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 9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine?
The IUPAC name of 9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine (CID 117092239) is 9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine.
What is the SMILES notation for 9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine?
The canonical SMILES for 9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine is CC(C)n1cnc2c(NCCc3ccccn3)nc(-c3cccc(OC(F)(F)F)c3)nc21.
What is the InChIKey of 9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine?
The InChIKey is WKVFJXNLBVTHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-14(2)31-13-28-18-20(27-11-9-16-7-3-4-10-26-16)29-19(30-21(18)31)15-6-5-8-17(12-15)32-22(23,24)25/h3-8,10,12-14H,9,11H2,1-2H3,(H,27,29,30).
What are the key properties of 9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine?
9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine has a molecular weight of 442.45 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-[3-(trifluoromethoxy)phenyl]purin-6-amine is sourced from PubChem (CID 117092239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).