N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C18H14FN5S — CID 53352183

IUPACN-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nn(-c2ccccc2)c2ncnc(Nc3ccc(F)cc3)c12
InChIInChI=1S/C18H14FN5S/c1-25-18-15-16(22-13-9-7-12(19)8-10-13)20-11-21-17(15)24(23-18)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21,22)
InChIKeyGOFXKLYOCSHVQB-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.42
Rot. Bonds4

About N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53352183) has the molecular formula C18H14FN5S and a molecular weight of 351.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53352183
Molecular FormulaC18H14FN5S
Molecular Weight351.41 g/mol
Exact Mass351.10
IUPAC NameN-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nn(-c2ccccc2)c2ncnc(Nc3ccc(F)cc3)c12
InChIInChI=1S/C18H14FN5S/c1-25-18-15-16(22-13-9-7-12(19)8-10-13)20-11-21-17(15)24(23-18)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21,22)
InChIKeyGOFXKLYOCSHVQB-UHFFFAOYSA-N
XLogP4.42
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 53352183) is N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nn(-c2ccccc2)c2ncnc(Nc3ccc(F)cc3)c12.
What is the InChIKey of N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GOFXKLYOCSHVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5S/c1-25-18-15-16(22-13-9-7-12(19)8-10-13)20-11-21-17(15)24(23-18)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,21,22).
What are the key properties of N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 351.41 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53352183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).