6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione

C20H16FN7O3S — CID 24601344

IUPAC6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESNc1c(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)c(=O)[nH]c(=O)n1C1CC1
InChIInChI=1S/C20H16FN7O3S/c21-10-1-3-12(4-2-10)28-17-13(7-25-28)19(24-9-23-17)32-8-14(29)15-16(22)27(11-5-6-11)20(31)26-18(15)30/h1-4,7,9,11H,5-6,8,22H2,(H,26,30,31)
InChIKeyAUDBDFASOFSLJA-UHFFFAOYSA-N
MW453.46 g/mol
LogP1.70
Rot. Bonds6

About 6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione

6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione (PubChem CID 24601344) has the molecular formula C20H16FN7O3S and a molecular weight of 453.46 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione
PubChem CID24601344
Molecular FormulaC20H16FN7O3S
Molecular Weight453.46 g/mol
Exact Mass453.10
IUPAC Name6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione
SMILESNc1c(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)c(=O)[nH]c(=O)n1C1CC1
InChIInChI=1S/C20H16FN7O3S/c21-10-1-3-12(4-2-10)28-17-13(7-25-28)19(24-9-23-17)32-8-14(29)15-16(22)27(11-5-6-11)20(31)26-18(15)30/h1-4,7,9,11H,5-6,8,22H2,(H,26,30,31)
InChIKeyAUDBDFASOFSLJA-UHFFFAOYSA-N
XLogP1.70
TPSA141.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
CID 24623038
methyl 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199813
6-amino-1-cyclopropyl-5-(2-quinolin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 9360293
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]piperazine-1-carboxylate
CID 18561783
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-propylacetamide
CID 18561807
6-amino-1-cyclopropyl-5-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 9467636
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
6-amino-1-cyclopropyl-5-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24518381
1-(4-fluorophenyl)-4-(oxolan-2-ylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine
CID 16603771
N-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199818

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione (CID 24601344) is 6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione is Nc1c(C(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)c(=O)[nH]c(=O)n1C1CC1.
What is the InChIKey of 6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione?
The InChIKey is AUDBDFASOFSLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O3S/c21-10-1-3-12(4-2-10)28-17-13(7-25-28)19(24-9-23-17)32-8-14(29)15-16(22)27(11-5-6-11)20(31)26-18(15)30/h1-4,7,9,11H,5-6,8,22H2,(H,26,30,31).
What are the key properties of 6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione?
6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione has a molecular weight of 453.46 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-cyclopropyl-5-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24601344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).