6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine

C22H28F3N7O2 — CID 117080175

IUPAC6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCCCN3CCOCC3)nc(Nc3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C22H28F3N7O2/c1-15(2)32-14-27-18-19(26-8-3-9-31-10-12-33-13-11-31)29-21(30-20(18)32)28-16-4-6-17(7-5-16)34-22(23,24)25/h4-7,14-15H,3,8-13H2,1-2H3,(H2,26,28,29,30)
InChIKeyUZGRBUFJXSZSTO-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.18
Rot. Bonds9

About 6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine

6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine (PubChem CID 117080175) has the molecular formula C22H28F3N7O2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
PubChem CID117080175
Molecular FormulaC22H28F3N7O2
Molecular Weight479.51 g/mol
Exact Mass479.23
IUPAC Name6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCCCN3CCOCC3)nc(Nc3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C22H28F3N7O2/c1-15(2)32-14-27-18-19(26-8-3-9-31-10-12-33-13-11-31)29-21(30-20(18)32)28-16-4-6-17(7-5-16)34-22(23,24)25/h4-7,14-15H,3,8-13H2,1-2H3,(H2,26,28,29,30)
InChIKeyUZGRBUFJXSZSTO-UHFFFAOYSA-N
XLogP4.18
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-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 6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The IUPAC name of 6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine (CID 117080175) is 6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine is CC(C)n1cnc2c(NCCCN3CCOCC3)nc(Nc3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
The InChIKey is UZGRBUFJXSZSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O2/c1-15(2)32-14-27-18-19(26-8-3-9-31-10-12-33-13-11-31)29-21(30-20(18)32)28-16-4-6-17(7-5-16)34-22(23,24)25/h4-7,14-15H,3,8-13H2,1-2H3,(H2,26,28,29,30).
What are the key properties of 6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine?
6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine has a molecular weight of 479.51 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine is sourced from PubChem (CID 117080175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).