4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

C27H23F3N6O — CID 117083893

IUPAC4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESNc1cccc(-c2nc(NCCc3ccc(O)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C27H23F3N6O/c28-27(29,30)20-8-4-18(5-9-20)15-36-16-33-23-25(32-13-12-17-6-10-22(37)11-7-17)34-24(35-26(23)36)19-2-1-3-21(31)14-19/h1-11,14,16,37H,12-13,15,31H2,(H,32,34,35)
InChIKeySTJKJEHQJJYSSW-UHFFFAOYSA-N
MW504.52 g/mol
LogP5.50
Rot. Bonds7

About 4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (PubChem CID 117083893) has the molecular formula C27H23F3N6O and a molecular weight of 504.52 g/mol. Its IUPAC name is 4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
PubChem CID117083893
Molecular FormulaC27H23F3N6O
Molecular Weight504.52 g/mol
Exact Mass504.19
IUPAC Name4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESNc1cccc(-c2nc(NCCc3ccc(O)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C27H23F3N6O/c28-27(29,30)20-8-4-18(5-9-20)15-36-16-33-23-25(32-13-12-17-6-10-22(37)11-7-17)34-24(35-26(23)36)19-2-1-3-21(31)14-19/h1-11,14,16,37H,12-13,15,31H2,(H,32,34,35)
InChIKeySTJKJEHQJJYSSW-UHFFFAOYSA-N
XLogP5.50
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[6-[2-(4-hydroxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
CID 117086225
4-[2-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117082814
N-[2-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117080140
4-[2-[[2-[(4-hydroxycyclohexyl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084997
4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117079048
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117084754
2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084564
2-(3-aminophenyl)-9-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117092309
2-(1-methylindol-5-yl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117090278
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
2-[[2-anilino-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082595

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (CID 117083893) is 4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is Nc1cccc(-c2nc(NCCc3ccc(O)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1.
What is the InChIKey of 4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The InChIKey is STJKJEHQJJYSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O/c28-27(29,30)20-8-4-18(5-9-20)15-36-16-33-23-25(32-13-12-17-6-10-22(37)11-7-17)34-24(35-26(23)36)19-2-1-3-21(31)14-19/h1-11,14,16,37H,12-13,15,31H2,(H,32,34,35).
What are the key properties of 4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol has a molecular weight of 504.52 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3-aminophenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117083893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).