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

C26H17F5N6O2 — CID 58163894

IUPACmethyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
SMILESCOC(=O)C(c1ccc(-c2ccc(C)cc2C(F)(F)F)nn1)n1cnc2nc(-c3cccc(F)c3F)nc-2c1
InChIInChI=1S/C26H17F5N6O2/c1-13-6-7-14(16(10-13)26(29,30)31)18-8-9-19(36-35-18)22(25(38)39-2)37-11-20-24(32-12-37)34-23(33-20)15-4-3-5-17(27)21(15)28/h3-12,22H,1-2H3
InChIKeyVAQNJRHQYXZVLB-UHFFFAOYSA-N
MW540.45 g/mol
LogP5.27
Rot. Bonds5

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

methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (PubChem CID 58163894) has the molecular formula C26H17F5N6O2 and a molecular weight of 540.45 g/mol. Its IUPAC name is methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
PubChem CID58163894
Molecular FormulaC26H17F5N6O2
Molecular Weight540.45 g/mol
Exact Mass540.13
IUPAC Namemethyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
SMILESCOC(=O)C(c1ccc(-c2ccc(C)cc2C(F)(F)F)nn1)n1cnc2nc(-c3cccc(F)c3F)nc-2c1
InChIInChI=1S/C26H17F5N6O2/c1-13-6-7-14(16(10-13)26(29,30)31)18-8-9-19(36-35-18)22(25(38)39-2)37-11-20-24(32-12-37)34-23(33-20)15-4-3-5-17(27)21(15)28/h3-12,22H,1-2H3
InChIKeyVAQNJRHQYXZVLB-UHFFFAOYSA-N
XLogP5.27
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The IUPAC name of methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (CID 58163894) is methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.
What is the SMILES notation for methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The canonical SMILES for methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is COC(=O)C(c1ccc(-c2ccc(C)cc2C(F)(F)F)nn1)n1cnc2nc(-c3cccc(F)c3F)nc-2c1.
What is the InChIKey of methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The InChIKey is VAQNJRHQYXZVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5N6O2/c1-13-6-7-14(16(10-13)26(29,30)31)18-8-9-19(36-35-18)22(25(38)39-2)37-11-20-24(32-12-37)34-23(33-20)15-4-3-5-17(27)21(15)28/h3-12,22H,1-2H3.
What are the key properties of methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate has a molecular weight of 540.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(2,3-difluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is sourced from PubChem (CID 58163894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).