1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C14H14N6OS — CID 134184448

IUPAC1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1cccc(N)n1
InChIInChI=1S/C14H14N6OS/c1-3-7-19-13(21)9-8-16-14(22-2)18-12(9)20(19)11-6-4-5-10(15)17-11/h3-6,8H,1,7H2,2H3,(H2,15,17)
InChIKeyJGAAUWJSADRTDG-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.47
Rot. Bonds4

About 1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184448) has the molecular formula C14H14N6OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID134184448
Molecular FormulaC14H14N6OS
Molecular Weight314.37 g/mol
Exact Mass314.09
IUPAC Name1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1cccc(N)n1
InChIInChI=1S/C14H14N6OS/c1-3-7-19-13(21)9-8-16-14(22-2)18-12(9)20(19)11-6-4-5-10(15)17-11/h3-6,8H,1,7H2,2H3,(H2,15,17)
InChIKeyJGAAUWJSADRTDG-UHFFFAOYSA-N
XLogP1.47
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184448) is 1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1cccc(N)n1.
What is the InChIKey of 1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is JGAAUWJSADRTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS/c1-3-7-19-13(21)9-8-16-14(22-2)18-12(9)20(19)11-6-4-5-10(15)17-11/h3-6,8H,1,7H2,2H3,(H2,15,17).
What are the key properties of 1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 314.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-pyridinyl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).