3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

C22H23N5OS — CID 118725869

IUPAC3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
SMILESCCSc1nc(Nc2cccc(O)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C22H23N5OS/c1-3-29-22-25-20(24-17-10-7-11-18(28)12-17)19-13-23-27(21(19)26-22)14-15(2)16-8-5-4-6-9-16/h4-13,15,28H,3,14H2,1-2H3,(H,24,25,26)
InChIKeyCCXWTKZSYDAQLZ-UHFFFAOYSA-N
MW405.53 g/mol
LogP5.19
Rot. Bonds7

About 3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol (PubChem CID 118725869) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
PubChem CID118725869
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
SMILESCCSc1nc(Nc2cccc(O)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C22H23N5OS/c1-3-29-22-25-20(24-17-10-7-11-18(28)12-17)19-13-23-27(21(19)26-22)14-15(2)16-8-5-4-6-9-16/h4-13,15,28H,3,14H2,1-2H3,(H,24,25,26)
InChIKeyCCXWTKZSYDAQLZ-UHFFFAOYSA-N
XLogP5.19
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol (CID 118725869) is 3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol is CCSc1nc(Nc2cccc(O)c2)c2cnn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of 3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is CCXWTKZSYDAQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-3-29-22-25-20(24-17-10-7-11-18(28)12-17)19-13-23-27(21(19)26-22)14-15(2)16-8-5-4-6-9-16/h4-13,15,28H,3,14H2,1-2H3,(H,24,25,26).
What are the key properties of 3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 405.53 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 118725869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).