9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine

C22H22F3N7O — CID 117083681

IUPAC9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCCc3ccccn3)nc(Nc3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C22H22F3N7O/c1-14(2)32-13-28-18-19(27-12-10-15-5-3-4-11-26-15)30-21(31-20(18)32)29-16-6-8-17(9-7-16)33-22(23,24)25/h3-9,11,13-14H,10,12H2,1-2H3,(H2,27,29,30,31)
InChIKeyOQWLEXWWYXIOLQ-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.10
Rot. Bonds8

About 9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine

9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine (PubChem CID 117083681) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
PubChem CID117083681
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCCc3ccccn3)nc(Nc3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C22H22F3N7O/c1-14(2)32-13-28-18-19(27-12-10-15-5-3-4-11-26-15)30-21(31-20(18)32)29-16-6-8-17(9-7-16)33-22(23,24)25/h3-9,11,13-14H,10,12H2,1-2H3,(H2,27,29,30,31)
InChIKeyOQWLEXWWYXIOLQ-UHFFFAOYSA-N
XLogP5.10
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine 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-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The IUPAC name of 9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine (CID 117083681) is 9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine.
What is the SMILES notation for 9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The canonical SMILES for 9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine is CC(C)n1cnc2c(NCCc3ccccn3)nc(Nc3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The InChIKey is OQWLEXWWYXIOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-14(2)32-13-28-18-19(27-12-10-15-5-3-4-11-26-15)30-21(31-20(18)32)29-16-6-8-17(9-7-16)33-22(23,24)25/h3-9,11,13-14H,10,12H2,1-2H3,(H2,27,29,30,31).
What are the key properties of 9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine has a molecular weight of 457.46 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine is sourced from PubChem (CID 117083681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).