5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline

C19H12Cl2F3N5 — CID 89314607

IUPAC5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline
SMILESNc1cc(-c2ncnc3nc(Cc4c(Cl)cccc4Cl)[nH]c23)ccc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F3N5/c20-12-2-1-3-13(21)10(12)7-15-28-17-16(26-8-27-18(17)29-15)9-4-5-11(14(25)6-9)19(22,23)24/h1-6,8H,7,25H2,(H,26,27,28,29)
InChIKeyOBRUKBYVTLTMBH-UHFFFAOYSA-N
MW438.24 g/mol
LogP5.52
Rot. Bonds3

About 5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline

5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline (PubChem CID 89314607) has the molecular formula C19H12Cl2F3N5 and a molecular weight of 438.24 g/mol. Its IUPAC name is 5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline
PubChem CID89314607
Molecular FormulaC19H12Cl2F3N5
Molecular Weight438.24 g/mol
Exact Mass437.04
IUPAC Name5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline
SMILESNc1cc(-c2ncnc3nc(Cc4c(Cl)cccc4Cl)[nH]c23)ccc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F3N5/c20-12-2-1-3-13(21)10(12)7-15-28-17-16(26-8-27-18(17)29-15)9-4-5-11(14(25)6-9)19(22,23)24/h1-6,8H,7,25H2,(H,26,27,28,29)
InChIKeyOBRUKBYVTLTMBH-UHFFFAOYSA-N
XLogP5.52
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.24
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
CID 68960389
4-(3-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-imidazole
CID 141255860
2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 135418993
8-[(3-bromophenyl)methyl]-7H-purin-6-amine
CID 114608290
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2,6-dichlorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 58562141
2-[(2,6-dichlorophenyl)methyl]-5-methyl-4-phenyl-1H-imidazole
CID 141255877
8-benzyl-7H-purin-6-amine;ethane
CID 144791619
2-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795368
5-pyridin-4-yl-2-(trifluoromethyl)aniline
CID 46317171
6-chloro-8-[3-(trifluoromethyl)phenyl]-7H-purine
CID 24903925
8-[2-fluoro-3-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608409
8-[2-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 114608201

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline?
The IUPAC name of 5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline (CID 89314607) is 5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline is Nc1cc(-c2ncnc3nc(Cc4c(Cl)cccc4Cl)[nH]c23)ccc1C(F)(F)F.
What is the InChIKey of 5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline?
The InChIKey is OBRUKBYVTLTMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N5/c20-12-2-1-3-13(21)10(12)7-15-28-17-16(26-8-27-18(17)29-15)9-4-5-11(14(25)6-9)19(22,23)24/h1-6,8H,7,25H2,(H,26,27,28,29).
What are the key properties of 5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline?
5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline has a molecular weight of 438.24 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(2,6-dichlorophenyl)methyl]-7H-purin-6-yl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 89314607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).