2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C19H17F3N6S — CID 117086917

IUPAC2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCCNc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(-c3ccsc3)c2n1
InChIInChI=1S/C19H17F3N6S/c1-2-23-18-26-16(24-9-12-4-3-5-13(8-12)19(20,21)22)15-17(27-18)28(11-25-15)14-6-7-29-10-14/h3-8,10-11H,2,9H2,1H3,(H2,23,24,26,27)
InChIKeyGMDMYJNDBSHFOY-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.94
Rot. Bonds6

About 2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117086917) has the molecular formula C19H17F3N6S and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117086917
Molecular FormulaC19H17F3N6S
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESCCNc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(-c3ccsc3)c2n1
InChIInChI=1S/C19H17F3N6S/c1-2-23-18-26-16(24-9-12-4-3-5-13(8-12)19(20,21)22)15-17(27-18)28(11-25-15)14-6-7-29-10-14/h3-8,10-11H,2,9H2,1H3,(H2,23,24,26,27)
InChIKeyGMDMYJNDBSHFOY-UHFFFAOYSA-N
XLogP4.94
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117086917) is 2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is CCNc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(-c3ccsc3)c2n1.
What is the InChIKey of 2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is GMDMYJNDBSHFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6S/c1-2-23-18-26-16(24-9-12-4-3-5-13(8-12)19(20,21)22)15-17(27-18)28(11-25-15)14-6-7-29-10-14/h3-8,10-11H,2,9H2,1H3,(H2,23,24,26,27).
What are the key properties of 2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 418.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-9-thiophen-3-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117086917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).