2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

C22H17F3N6OS — CID 117086012

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCc1noc(C)c1-c1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(-c3ccsc3)c2n1
InChIInChI=1S/C22H17F3N6OS/c1-12-17(13(2)32-30-12)19-28-20(26-9-14-4-3-5-15(8-14)22(23,24)25)18-21(29-19)31(11-27-18)16-6-7-33-10-16/h3-8,10-11H,9H2,1-2H3,(H,26,28,29)
InChIKeyKOWWEBBQJJCWJG-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.78
Rot. Bonds5

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117086012) has the molecular formula C22H17F3N6OS and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117086012
Molecular FormulaC22H17F3N6OS
Molecular Weight470.48 g/mol
Exact Mass470.11
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCc1noc(C)c1-c1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(-c3ccsc3)c2n1
InChIInChI=1S/C22H17F3N6OS/c1-12-17(13(2)32-30-12)19-28-20(26-9-14-4-3-5-15(8-14)22(23,24)25)18-21(29-19)31(11-27-18)16-6-7-33-10-16/h3-8,10-11H,9H2,1-2H3,(H,26,28,29)
InChIKeyKOWWEBBQJJCWJG-UHFFFAOYSA-N
XLogP5.78
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117086012) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is Cc1noc(C)c1-c1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(-c3ccsc3)c2n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is KOWWEBBQJJCWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6OS/c1-12-17(13(2)32-30-12)19-28-20(26-9-14-4-3-5-15(8-14)22(23,24)25)18-21(29-19)31(11-27-18)16-6-7-33-10-16/h3-8,10-11H,9H2,1-2H3,(H,26,28,29).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 470.48 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117086012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).