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

C13H13N7OS — CID 134184413

IUPAC1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1cncc(N)n1
InChIInChI=1S/C13H13N7OS/c1-3-4-19-12(21)8-5-16-13(22-2)18-11(8)20(19)10-7-15-6-9(14)17-10/h3,5-7H,1,4H2,2H3,(H2,14,17)
InChIKeyVIQPTPDKHQDGGA-UHFFFAOYSA-N
MW315.36 g/mol
LogP0.86
Rot. Bonds4

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

1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184413) has the molecular formula C13H13N7OS and a molecular weight of 315.36 g/mol. Its IUPAC name is 1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID134184413
Molecular FormulaC13H13N7OS
Molecular Weight315.36 g/mol
Exact Mass315.09
IUPAC Name1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1cncc(N)n1
InChIInChI=1S/C13H13N7OS/c1-3-4-19-12(21)8-5-16-13(22-2)18-11(8)20(19)10-7-15-6-9(14)17-10/h3,5-7H,1,4H2,2H3,(H2,14,17)
InChIKeyVIQPTPDKHQDGGA-UHFFFAOYSA-N
XLogP0.86
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184413) is 1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1cncc(N)n1.
What is the InChIKey of 1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is VIQPTPDKHQDGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7OS/c1-3-4-19-12(21)8-5-16-13(22-2)18-11(8)20(19)10-7-15-6-9(14)17-10/h3,5-7H,1,4H2,2H3,(H2,14,17).
What are the key properties of 1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 315.36 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopyrazin-2-yl)-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).