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

C30H26F4N6O3 — CID 58163932

IUPACpropyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
SMILESCCCOC(=O)C(c1ccc(-c2ccc(OCCC)cc2C(F)(F)F)nn1)n1cnc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C30H26F4N6O3/c1-3-13-42-18-9-10-19(21(15-18)30(32,33)34)23-11-12-24(39-38-23)26(29(41)43-14-4-2)40-16-25-28(35-17-40)37-27(36-25)20-7-5-6-8-22(20)31/h5-12,15-17,26H,3-4,13-14H2,1-2H3
InChIKeyYBEGAVFCUXCYLY-UHFFFAOYSA-N
MW594.57 g/mol
LogP6.39
Rot. Bonds10

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

propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (PubChem CID 58163932) has the molecular formula C30H26F4N6O3 and a molecular weight of 594.57 g/mol. Its IUPAC name is propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
PubChem CID58163932
Molecular FormulaC30H26F4N6O3
Molecular Weight594.57 g/mol
Exact Mass594.20
IUPAC Namepropyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
SMILESCCCOC(=O)C(c1ccc(-c2ccc(OCCC)cc2C(F)(F)F)nn1)n1cnc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C30H26F4N6O3/c1-3-13-42-18-9-10-19(21(15-18)30(32,33)34)23-11-12-24(39-38-23)26(29(41)43-14-4-2)40-16-25-28(35-17-40)37-27(36-25)20-7-5-6-8-22(20)31/h5-12,15-17,26H,3-4,13-14H2,1-2H3
InChIKeyYBEGAVFCUXCYLY-UHFFFAOYSA-N
XLogP6.39
TPSA104.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate with MolForge

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Related Compounds

butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate
CID 87330021
2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
CID 58163929
methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
CID 58163895
ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
CID 87243443
propan-2-yl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)imidazo[4,5-c]pyridin-5-yl]acetate
CID 50996636
methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
CID 58163975
methyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[2-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetate
CID 50996103
sodium;hydride;3-sulfooxypropyl 2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
CID 173040552
ethyl 2-[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetate
CID 58163930
5-[1-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]ethyl]-3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 46842371
2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-N-[2-(methoxymethoxy)ethyl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetamide
CID 58164001
sodium 3-[[2-[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetyl]amino]propanoate
CID 50996809

Frequently Asked Questions

What is the IUPAC name of propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The IUPAC name of propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate (CID 58163932) is propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate.
What is the SMILES notation for propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The canonical SMILES for propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is CCCOC(=O)C(c1ccc(-c2ccc(OCCC)cc2C(F)(F)F)nn1)n1cnc2nc(-c3ccccc3F)nc-2c1.
What is the InChIKey of propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
The InChIKey is YBEGAVFCUXCYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N6O3/c1-3-13-42-18-9-10-19(21(15-18)30(32,33)34)23-11-12-24(39-38-23)26(29(41)43-14-4-2)40-16-25-28(35-17-40)37-27(36-25)20-7-5-6-8-22(20)31/h5-12,15-17,26H,3-4,13-14H2,1-2H3.
What are the key properties of propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate?
propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate has a molecular weight of 594.57 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate is sourced from PubChem (CID 58163932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).