1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C15H17N7O2S2 — CID 134184412

IUPAC1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1cncc(N=S(C)(C)=O)n1
InChIInChI=1S/C15H17N7O2S2/c1-5-6-21-14(23)10-7-17-15(25-2)19-13(10)22(21)12-9-16-8-11(18-12)20-26(3,4)24/h5,7-9H,1,6H2,2-4H3
InChIKeyFVEZEEMEKVTSGA-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.64
Rot. Bonds5

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184412) has the molecular formula C15H17N7O2S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID134184412
Molecular FormulaC15H17N7O2S2
Molecular Weight391.48 g/mol
Exact Mass391.09
IUPAC Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(SC)nc2n1-c1cncc(N=S(C)(C)=O)n1
InChIInChI=1S/C15H17N7O2S2/c1-5-6-21-14(23)10-7-17-15(25-2)19-13(10)22(21)12-9-16-8-11(18-12)20-26(3,4)24/h5,7-9H,1,6H2,2-4H3
InChIKeyFVEZEEMEKVTSGA-UHFFFAOYSA-N
XLogP1.64
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184412) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(SC)nc2n1-c1cncc(N=S(C)(C)=O)n1.
What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is FVEZEEMEKVTSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2S2/c1-5-6-21-14(23)10-7-17-15(25-2)19-13(10)22(21)12-9-16-8-11(18-12)20-26(3,4)24/h5,7-9H,1,6H2,2-4H3.
What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 391.48 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).