ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate

C23H19F3N4O3 — CID 66963857

IUPACethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ncnc2c1ncn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19F3N4O3/c1-2-32-22(31)18(12-15-6-4-3-5-7-15)19-20-21(28-13-27-19)30(14-29-20)16-8-10-17(11-9-16)33-23(24,25)26/h3-11,13-14,18H,2,12H2,1H3
InChIKeyRKASATQARBPWMA-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.60
Rot. Bonds7

About ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate

ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate (PubChem CID 66963857) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate
PubChem CID66963857
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Nameethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1ncnc2c1ncn2-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19F3N4O3/c1-2-32-22(31)18(12-15-6-4-3-5-7-15)19-20-21(28-13-27-19)30(14-29-20)16-8-10-17(11-9-16)33-23(24,25)26/h3-11,13-14,18H,2,12H2,1H3
InChIKeyRKASATQARBPWMA-UHFFFAOYSA-N
XLogP4.60
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate?
The IUPAC name of ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate (CID 66963857) is ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate?
The canonical SMILES for ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate is CCOC(=O)C(Cc1ccccc1)c1ncnc2c1ncn2-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate?
The InChIKey is RKASATQARBPWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-2-32-22(31)18(12-15-6-4-3-5-7-15)19-20-21(28-13-27-19)30(14-29-20)16-8-10-17(11-9-16)33-23(24,25)26/h3-11,13-14,18H,2,12H2,1H3.
What are the key properties of ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate?
ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate has a molecular weight of 456.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2-[9-[4-(trifluoromethoxy)phenyl]purin-6-yl]propanoate is sourced from PubChem (CID 66963857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).