8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine

C18H15F3N6O — CID 117083525

IUPAC8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
SMILESCc1noc(C)c1-c1nc2ncnc(NCc3cccc(C(F)(F)F)c3)c2[nH]1
InChIInChI=1S/C18H15F3N6O/c1-9-13(10(2)28-27-9)15-25-14-16(23-8-24-17(14)26-15)22-7-11-4-3-5-12(6-11)18(19,20)21/h3-6,8H,7H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyAPVLLPQJRHSEDG-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.26
Rot. Bonds4

About 8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine

8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine (PubChem CID 117083525) has the molecular formula C18H15F3N6O and a molecular weight of 388.35 g/mol. Its IUPAC name is 8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
PubChem CID117083525
Molecular FormulaC18H15F3N6O
Molecular Weight388.35 g/mol
Exact Mass388.13
IUPAC Name8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
SMILESCc1noc(C)c1-c1nc2ncnc(NCc3cccc(C(F)(F)F)c3)c2[nH]1
InChIInChI=1S/C18H15F3N6O/c1-9-13(10(2)28-27-9)15-25-14-16(23-8-24-17(14)26-15)22-7-11-4-3-5-12(6-11)18(19,20)21/h3-6,8H,7H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyAPVLLPQJRHSEDG-UHFFFAOYSA-N
XLogP4.26
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine?
The IUPAC name of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine (CID 117083525) is 8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine.
What is the SMILES notation for 8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine?
The canonical SMILES for 8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine is Cc1noc(C)c1-c1nc2ncnc(NCc3cccc(C(F)(F)F)c3)c2[nH]1.
What is the InChIKey of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine?
The InChIKey is APVLLPQJRHSEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O/c1-9-13(10(2)28-27-9)15-25-14-16(23-8-24-17(14)26-15)22-7-11-4-3-5-12(6-11)18(19,20)21/h3-6,8H,7H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine?
8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine has a molecular weight of 388.35 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 117083525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).