5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C24H19FN6OS — CID 25067957

IUPAC5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESNn1c(Nc2ccccc2F)nc2c(c(SCc3ccccc3)nn2-c2ccccc2)c1=O
InChIInChI=1S/C24H19FN6OS/c25-18-13-7-8-14-19(18)27-24-28-21-20(23(32)30(24)26)22(33-15-16-9-3-1-4-10-16)29-31(21)17-11-5-2-6-12-17/h1-14H,15,26H2,(H,27,28)
InChIKeyMTALNIVBPANTIN-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.47
Rot. Bonds6

About 5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 25067957) has the molecular formula C24H19FN6OS and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID25067957
Molecular FormulaC24H19FN6OS
Molecular Weight458.52 g/mol
Exact Mass458.13
IUPAC Name5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESNn1c(Nc2ccccc2F)nc2c(c(SCc3ccccc3)nn2-c2ccccc2)c1=O
InChIInChI=1S/C24H19FN6OS/c25-18-13-7-8-14-19(18)27-24-28-21-20(23(32)30(24)26)22(33-15-16-9-3-1-4-10-16)29-31(21)17-11-5-2-6-12-17/h1-14H,15,26H2,(H,27,28)
InChIKeyMTALNIVBPANTIN-UHFFFAOYSA-N
XLogP4.47
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 25067957) is 5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is Nn1c(Nc2ccccc2F)nc2c(c(SCc3ccccc3)nn2-c2ccccc2)c1=O.
What is the InChIKey of 5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MTALNIVBPANTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6OS/c25-18-13-7-8-14-19(18)27-24-28-21-20(23(32)30(24)26)22(33-15-16-9-3-1-4-10-16)29-31(21)17-11-5-2-6-12-17/h1-14H,15,26H2,(H,27,28).
What are the key properties of 5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 458.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-benzylsulfanyl-6-(2-fluoroanilino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 25067957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).