1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

C19H16FN5OS — CID 24623038

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)c(C)[nH]1
InChIInChI=1S/C19H16FN5OS/c1-11-7-15(12(2)24-11)17(26)9-27-19-16-8-23-25(18(16)21-10-22-19)14-5-3-13(20)4-6-14/h3-8,10,24H,9H2,1-2H3
InChIKeyWJESEPXRRYXVFB-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.87
Rot. Bonds5

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 24623038) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID24623038
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)c(C)[nH]1
InChIInChI=1S/C19H16FN5OS/c1-11-7-15(12(2)24-11)17(26)9-27-19-16-8-23-25(18(16)21-10-22-19)14-5-3-13(20)4-6-14/h3-8,10,24H,9H2,1-2H3
InChIKeyWJESEPXRRYXVFB-UHFFFAOYSA-N
XLogP3.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16603765
methyl 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199813
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-propylacetamide
CID 18561807
N-(2,5-dimethylphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7199741
1-(4-fluorophenyl)-4-methylsulfanylpyrazolo[5,4-d]pyrimidine
CID 17456265
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18561783
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 16507556
1-(2-chlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 3260834
ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199818
N-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1154690
6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24601344

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (CID 24623038) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is Cc1cc(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is WJESEPXRRYXVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS/c1-11-7-15(12(2)24-11)17(26)9-27-19-16-8-23-25(18(16)21-10-22-19)14-5-3-13(20)4-6-14/h3-8,10,24H,9H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 381.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 24623038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).