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

C21H21F3N6O — CID 117086343

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCc1noc(C)c1-c1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H21F3N6O/c1-11(2)30-10-26-17-19(25-9-14-6-5-7-15(8-14)21(22,23)24)27-18(28-20(17)30)16-12(3)29-31-13(16)4/h5-8,10-11H,9H2,1-4H3,(H,25,27,28)
InChIKeyGQJRWLLSVMHABF-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.31
Rot. Bonds5

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

2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117086343) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117086343
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCc1noc(C)c1-c1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H21F3N6O/c1-11(2)30-10-26-17-19(25-9-14-6-5-7-15(8-14)21(22,23)24)27-18(28-20(17)30)16-12(3)29-31-13(16)4/h5-8,10-11H,9H2,1-4H3,(H,25,27,28)
InChIKeyGQJRWLLSVMHABF-UHFFFAOYSA-N
XLogP5.31
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117086343) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-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-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is Cc1noc(C)c1-c1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is GQJRWLLSVMHABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-11(2)30-10-26-17-19(25-9-14-6-5-7-15(8-14)21(22,23)24)27-18(28-20(17)30)16-12(3)29-31-13(16)4/h5-8,10-11H,9H2,1-4H3,(H,25,27,28).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 430.43 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117086343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).