ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate

C22H18FN5O3S — CID 16832336

IUPACethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H18FN5O3S/c1-2-31-22(30)16-5-3-4-6-18(16)27-19(29)12-32-21-17-11-26-28(20(17)24-13-25-21)15-9-7-14(23)8-10-15/h3-11,13H,2,12H2,1H3,(H,27,29)
InChIKeyDLDDTZDTYLEORV-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate

ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate (PubChem CID 16832336) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
PubChem CID16832336
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Nameethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C22H18FN5O3S/c1-2-31-22(30)16-5-3-4-6-18(16)27-19(29)12-32-21-17-11-26-28(20(17)24-13-25-21)15-9-7-14(23)8-10-15/h3-11,13H,2,12H2,1H3,(H,27,29)
InChIKeyDLDDTZDTYLEORV-UHFFFAOYSA-N
XLogP3.86
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 2-({[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)benzoate
CID 2164709
Methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
Ethyl 4-(4-methylphenyl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}propanamido)thiophene-3-carboxylate
CID 1281408
Ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 24981791
Ethyl 1-ethyl-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 44561081
Ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11151595
2-[2-(4-Pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 1176941
Methyl 2-[(5,7-dimethyl-8-hydropyrazolo[1,5-a]pyrimidin-3-yl)carbonylamino]ben zoate
CID 1097818
Methyl 2-[(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)amino]benzoate
CID 2231092
Ethyl 2-[[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 2495978
2-{2-[1-(2-Chloro-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetylamino}-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
CID 3193806
ethyl 2-{[({4-(4-methylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoate
CID 3238419

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate (CID 16832336) is ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is DLDDTZDTYLEORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c1-2-31-22(30)16-5-3-4-6-18(16)27-19(29)12-32-21-17-11-26-28(20(17)24-13-25-21)15-9-7-14(23)8-10-15/h3-11,13H,2,12H2,1H3,(H,27,29).
What are the key properties of ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 451.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 16832336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).