butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate

C29H21F7N6O2 — CID 87330021

IUPACbutyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate
SMILESCCCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1cnc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C29H21F7N6O2/c1-2-3-12-44-27(43)24(42-14-23-26(37-15-42)39-25(38-23)18-6-4-5-7-20(18)30)22-11-10-21(40-41-22)17-9-8-16(28(31,32)33)13-19(17)29(34,35)36/h4-11,13-15,24H,2-3,12H2,1H3
InChIKeyUQCCUBDYOITKGI-UHFFFAOYSA-N
MW618.51 g/mol
LogP7.01
Rot. Bonds8

About butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate

butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate (PubChem CID 87330021) has the molecular formula C29H21F7N6O2 and a molecular weight of 618.51 g/mol. Its IUPAC name is butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate
PubChem CID87330021
Molecular FormulaC29H21F7N6O2
Molecular Weight618.51 g/mol
Exact Mass618.16
IUPAC Namebutyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate
SMILESCCCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1cnc2nc(-c3ccccc3F)nc-2c1
InChIInChI=1S/C29H21F7N6O2/c1-2-3-12-44-27(43)24(42-14-23-26(37-15-42)39-25(38-23)18-6-4-5-7-20(18)30)22-11-10-21(40-41-22)17-9-8-16(28(31,32)33)13-19(17)29(34,35)36/h4-11,13-15,24H,2-3,12H2,1H3
InChIKeyUQCCUBDYOITKGI-UHFFFAOYSA-N
XLogP7.01
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.51
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-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

Related Compounds

propyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
CID 58163932
2-(2-methoxyethoxy)ethyl 2-[8-(2-fluorophenyl)purin-1-yl]-2-[6-[4-methyl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
CID 58163929
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-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]acetate
CID 58163895
3-[2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetyl]oxypropyl sulfite
CID 123536739
propan-2-yl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate
CID 87330030
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
tert-butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[2-(2-fluorophenyl)-3,4-dihydroimidazo[4,5-c]pyridin-5-yl]acetate
CID 87330029
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
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
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate?
The IUPAC name of butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate (CID 87330021) is butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate.
What is the SMILES notation for butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate?
The canonical SMILES for butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate is CCCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1cnc2nc(-c3ccccc3F)nc-2c1.
What is the InChIKey of butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate?
The InChIKey is UQCCUBDYOITKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F7N6O2/c1-2-3-12-44-27(43)24(42-14-23-26(37-15-42)39-25(38-23)18-6-4-5-7-20(18)30)22-11-10-21(40-41-22)17-9-8-16(28(31,32)33)13-19(17)29(34,35)36/h4-11,13-15,24H,2-3,12H2,1H3.
What are the key properties of butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate?
butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate has a molecular weight of 618.51 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2-fluorophenyl)purin-1-yl]acetate is sourced from PubChem (CID 87330021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).