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

C21H21N5S — CID 56665753

IUPAC6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2ccccc2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C21H21N5S/c1-15(16-9-5-3-6-10-16)14-26-20-18(13-22-26)19(24-21(25-20)27-2)23-17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H,23,24,25)
InChIKeyWFMZQMTTZLWZQG-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.10
Rot. Bonds6

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

6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 56665753) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID56665753
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(Nc2ccccc2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C21H21N5S/c1-15(16-9-5-3-6-10-16)14-26-20-18(13-22-26)19(24-21(25-20)27-2)23-17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H,23,24,25)
InChIKeyWFMZQMTTZLWZQG-UHFFFAOYSA-N
XLogP5.10
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 56665753) is 6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(Nc2ccccc2)c2cnn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of 6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WFMZQMTTZLWZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-15(16-9-5-3-6-10-16)14-26-20-18(13-22-26)19(24-21(25-20)27-2)23-17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H,23,24,25).
What are the key properties of 6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 375.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-N-phenyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56665753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).