2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

C25H19F3N6 — CID 117092309

IUPAC2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESNc1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccccc4)c3n2)c1
InChIInChI=1S/C25H19F3N6/c26-25(27,28)18-8-4-6-16(12-18)14-30-23-21-24(34(15-31-21)20-10-2-1-3-11-20)33-22(32-23)17-7-5-9-19(29)13-17/h1-13,15H,14,29H2,(H,30,32,33)
InChIKeyDIDFKAYKACSDHO-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.70
Rot. Bonds5

About 2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117092309) has the molecular formula C25H19F3N6 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117092309
Molecular FormulaC25H19F3N6
Molecular Weight460.46 g/mol
Exact Mass460.16
IUPAC Name2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESNc1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccccc4)c3n2)c1
InChIInChI=1S/C25H19F3N6/c26-25(27,28)18-8-4-6-16(12-18)14-30-23-21-24(34(15-31-21)20-10-2-1-3-11-20)33-22(32-23)17-7-5-9-19(29)13-17/h1-13,15H,14,29H2,(H,30,32,33)
InChIKeyDIDFKAYKACSDHO-UHFFFAOYSA-N
XLogP5.70
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-ethyl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117093283
1-[3-[9-thiophen-3-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]phenyl]ethanone
CID 117086080
2-N-isoquinolin-1-yl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089309
9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117089389
9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086378
1-[2-[2-(3-aminophenyl)-6-(benzylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117081764
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 24777799
2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
CID 117091353
4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117083893
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
CID 117083110

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117092309) is 2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is Nc1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)c3ncn(-c4ccccc4)c3n2)c1.
What is the InChIKey of 2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is DIDFKAYKACSDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6/c26-25(27,28)18-8-4-6-16(12-18)14-30-23-21-24(34(15-31-21)20-10-2-1-3-11-20)33-22(32-23)17-7-5-9-19(29)13-17/h1-13,15H,14,29H2,(H,30,32,33).
What are the key properties of 2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 460.46 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117092309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).