ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate

C27H20F4N6O2 — CID 58163907

IUPACethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
SMILESCCOC(=O)C(c1ccc(-c2ccc(C)cc2C(F)(F)F)nn1)n1cnc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C27H20F4N6O2/c1-3-39-26(38)23(21-11-10-20(35-36-21)16-9-8-15(2)12-18(16)27(29,30)31)37-13-22-25(32-14-37)34-24(33-22)17-6-4-5-7-19(17)28/h4-14,23H,3H2,1-2H3
InChIKeyWAYAHDBCNQCZMZ-UHFFFAOYSA-N
MW536.49 g/mol
LogP5.52
Rot. Bonds6

About ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate

ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (PubChem CID 58163907) has the molecular formula C27H20F4N6O2 and a molecular weight of 536.49 g/mol. Its IUPAC name is ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
PubChem CID58163907
Molecular FormulaC27H20F4N6O2
Molecular Weight536.49 g/mol
Exact Mass536.16
IUPAC Nameethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
SMILESCCOC(=O)C(c1ccc(-c2ccc(C)cc2C(F)(F)F)nn1)n1cnc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C27H20F4N6O2/c1-3-39-26(38)23(21-11-10-20(35-36-21)16-9-8-15(2)12-18(16)27(29,30)31)37-13-22-25(32-14-37)34-24(33-22)17-6-4-5-7-19(17)28/h4-14,23H,3H2,1-2H3
InChIKeyWAYAHDBCNQCZMZ-UHFFFAOYSA-N
XLogP5.52
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The IUPAC name of ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (CID 58163907) is ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is CCOC(=O)C(c1ccc(-c2ccc(C)cc2C(F)(F)F)nn1)n1cnc2nc(-c3ccccc3F)nc-2c1.
What is the InChIKey of ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The InChIKey is WAYAHDBCNQCZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O2/c1-3-39-26(38)23(21-11-10-20(35-36-21)16-9-8-15(2)12-18(16)27(29,30)31)37-13-22-25(32-14-37)34-24(33-22)17-6-4-5-7-19(17)28/h4-14,23H,3H2,1-2H3.
What are the key properties of ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate has a molecular weight of 536.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is sourced from PubChem (CID 58163907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).