6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H22FN5S — CID 118725866

IUPAC6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCSc1nc(Nc2cccc(F)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C22H22FN5S/c1-3-29-22-26-20(25-18-11-7-10-17(23)12-18)19-13-24-28(21(19)27-22)14-15(2)16-8-5-4-6-9-16/h4-13,15H,3,14H2,1-2H3,(H,25,26,27)
InChIKeyNIAVOXWSIGNJIM-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.62
Rot. Bonds7

About 6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118725866) has the molecular formula C22H22FN5S and a molecular weight of 407.52 g/mol. Its IUPAC name is 6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118725866
Molecular FormulaC22H22FN5S
Molecular Weight407.52 g/mol
Exact Mass407.16
IUPAC Name6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCSc1nc(Nc2cccc(F)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C22H22FN5S/c1-3-29-22-26-20(25-18-11-7-10-17(23)12-18)19-13-24-28(21(19)27-22)14-15(2)16-8-5-4-6-9-16/h4-13,15H,3,14H2,1-2H3,(H,25,26,27)
InChIKeyNIAVOXWSIGNJIM-UHFFFAOYSA-N
XLogP5.62
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118725866) is 6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is CCSc1nc(Nc2cccc(F)c2)c2cnn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of 6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NIAVOXWSIGNJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5S/c1-3-29-22-26-20(25-18-11-7-10-17(23)12-18)19-13-24-28(21(19)27-22)14-15(2)16-8-5-4-6-9-16/h4-13,15H,3,14H2,1-2H3,(H,25,26,27).
What are the key properties of 6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 407.52 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-N-(3-fluorophenyl)-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118725866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).