5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C18H15FN6OS — CID 25067900

IUPAC5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2ccccc2)c2nc(Nc3ccc(F)cc3)n(N)c(=O)c12
InChIInChI=1S/C18H15FN6OS/c1-27-16-14-15(25(23-16)13-5-3-2-4-6-13)22-18(24(20)17(14)26)21-12-9-7-11(19)8-10-12/h2-10H,20H2,1H3,(H,21,22)
InChIKeyWMBYTWWGFCHQEP-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.90
Rot. Bonds4

About 5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 25067900) has the molecular formula C18H15FN6OS and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID25067900
Molecular FormulaC18H15FN6OS
Molecular Weight382.42 g/mol
Exact Mass382.10
IUPAC Name5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2ccccc2)c2nc(Nc3ccc(F)cc3)n(N)c(=O)c12
InChIInChI=1S/C18H15FN6OS/c1-27-16-14-15(25(23-16)13-5-3-2-4-6-13)22-18(24(20)17(14)26)21-12-9-7-11(19)8-10-12/h2-10H,20H2,1H3,(H,21,22)
InChIKeyWMBYTWWGFCHQEP-UHFFFAOYSA-N
XLogP2.90
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 25067900) is 5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2ccccc2)c2nc(Nc3ccc(F)cc3)n(N)c(=O)c12.
What is the InChIKey of 5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WMBYTWWGFCHQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6OS/c1-27-16-14-15(25(23-16)13-5-3-2-4-6-13)22-18(24(20)17(14)26)21-12-9-7-11(19)8-10-12/h2-10H,20H2,1H3,(H,21,22).
What are the key properties of 5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 382.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-fluoroanilino)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 25067900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).