ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C22H20FN5O3S — CID 16603765

IUPACethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H20FN5O3S/c1-4-31-22(30)19-13(3)27-12(2)18(19)17(29)10-32-21-16-9-26-28(20(16)24-11-25-21)15-7-5-14(23)6-8-15/h5-9,11,27H,4,10H2,1-3H3
InChIKeyZPIXXTUWKYHJRX-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.05
Rot. Bonds7

About ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 16603765) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID16603765
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Nameethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H20FN5O3S/c1-4-31-22(30)19-13(3)27-12(2)18(19)17(29)10-32-21-16-9-26-28(20(16)24-11-25-21)15-7-5-14(23)6-8-15/h5-9,11,27H,4,10H2,1-3H3
InChIKeyZPIXXTUWKYHJRX-UHFFFAOYSA-N
XLogP4.05
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate 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

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 24623038
ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199818
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18561783
methyl 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199813
ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 655144
ethyl (4S)-4-ethyl-6-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40794669
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-propylacetamide
CID 18561807
6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24601344
methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate
CID 7199825
1-(4-fluorophenyl)-4-methylsulfanylpyrazolo[5,4-d]pyrimidine
CID 17456265
ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8837195
N-(2,5-dimethylphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7199741

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 16603765) is ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZPIXXTUWKYHJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-4-31-22(30)19-13(3)27-12(2)18(19)17(29)10-32-21-16-9-26-28(20(16)24-11-25-21)15-7-5-14(23)6-8-15/h5-9,11,27H,4,10H2,1-3H3.
What are the key properties of ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16603765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).