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

C20H15ClF3N5 — CID 24777799

IUPACN-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1cccc(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)c1
InChIInChI=1S/C20H15ClF3N5/c21-19-27-17(25-10-13-5-2-1-3-6-13)16-18(28-19)29(12-26-16)11-14-7-4-8-15(9-14)20(22,23)24/h1-9,12H,10-11H2,(H,25,27,28)
InChIKeyZZAFRPLFVKQMLA-UHFFFAOYSA-N
MW417.82 g/mol
LogP5.16
Rot. Bonds5

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

N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 24777799) has the molecular formula C20H15ClF3N5 and a molecular weight of 417.82 g/mol. Its IUPAC name is N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID24777799
Molecular FormulaC20H15ClF3N5
Molecular Weight417.82 g/mol
Exact Mass417.10
IUPAC NameN-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1cccc(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)c1
InChIInChI=1S/C20H15ClF3N5/c21-19-27-17(25-10-13-5-2-1-3-6-13)16-18(28-19)29(12-26-16)11-14-7-4-8-15(9-14)20(22,23)24/h1-9,12H,10-11H2,(H,25,27,28)
InChIKeyZZAFRPLFVKQMLA-UHFFFAOYSA-N
XLogP5.16
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.82
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117088689
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
2-N-(1-benzylpiperidin-4-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092432
N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
CID 89199326
2-chloro-N-propyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084564
N-benzyl-9-[(1-benzyltriazol-4-yl)methyl]-2-chloropurin-6-amine
CID 56683479
2-N-pyrimidin-4-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117092623
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
4-[[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]amino]cyclohexan-1-ol
CID 117092399
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 171621037
2-N-ethyl-9-phenyl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117093283
[1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol
CID 117082494

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 24777799) is N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1cccc(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)c1.
What is the InChIKey of N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is ZZAFRPLFVKQMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5/c21-19-27-17(25-10-13-5-2-1-3-6-13)16-18(28-19)29(12-26-16)11-14-7-4-8-15(9-14)20(22,23)24/h1-9,12H,10-11H2,(H,25,27,28).
What are the key properties of N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 417.82 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-9-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 24777799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).