6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine

C26H21F3N6O — CID 117088420

IUPAC6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Nc2nc(NCCOc3ccccc3)c3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C26H21F3N6O/c27-26(28,29)18-11-13-19(14-12-18)32-25-33-23(30-15-16-36-21-9-5-2-6-10-21)22-24(34-25)35(17-31-22)20-7-3-1-4-8-20/h1-14,17H,15-16H2,(H2,30,32,33,34)
InChIKeyRHSRNFBYQKYBFD-UHFFFAOYSA-N
MW490.49 g/mol
LogP6.07
Rot. Bonds8

About 6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine

6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine (PubChem CID 117088420) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
PubChem CID117088420
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Nc2nc(NCCOc3ccccc3)c3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C26H21F3N6O/c27-26(28,29)18-11-13-19(14-12-18)32-25-33-23(30-15-16-36-21-9-5-2-6-10-21)22-24(34-25)35(17-31-22)20-7-3-1-4-8-20/h1-14,17H,15-16H2,(H2,30,32,33,34)
InChIKeyRHSRNFBYQKYBFD-UHFFFAOYSA-N
XLogP6.07
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-N-(2-phenoxyethyl)-2-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086459
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117085459
6-N-(2-phenoxyethyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117083902
6-N-(2-phenoxyethyl)-2-N-pyridin-2-yl-9-thiophen-3-ylpurine-2,6-diamine
CID 117093044
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082595
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080037
4-[[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117084473
9-propan-2-yl-6-N-propyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080663
9-phenyl-6-N-propyl-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080414
9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086378
N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117084685

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The IUPAC name of 6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine (CID 117088420) is 6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine is FC(F)(F)c1ccc(Nc2nc(NCCOc3ccccc3)c3ncn(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The InChIKey is RHSRNFBYQKYBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c27-26(28,29)18-11-13-19(14-12-18)32-25-33-23(30-15-16-36-21-9-5-2-6-10-21)22-24(34-25)35(17-31-22)20-7-3-1-4-8-20/h1-14,17H,15-16H2,(H2,30,32,33,34).
What are the key properties of 6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine has a molecular weight of 490.49 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine is sourced from PubChem (CID 117088420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).