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

C20H19FN8O2S — CID 134184166

IUPAC1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(F)cc3)nc2n1-c1cncc(N=S(C)(C)=O)n1
InChIInChI=1S/C20H19FN8O2S/c1-4-9-28-19(30)15-10-23-20(24-14-7-5-13(21)6-8-14)26-18(15)29(28)17-12-22-11-16(25-17)27-32(2,3)31/h4-8,10-12H,1,9H2,2-3H3,(H,23,24,26)
InChIKeySMBGYZIEAFEZBL-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.80
Rot. Bonds6

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

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184166) has the molecular formula C20H19FN8O2S and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID134184166
Molecular FormulaC20H19FN8O2S
Molecular Weight454.49 g/mol
Exact Mass454.13
IUPAC Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(F)cc3)nc2n1-c1cncc(N=S(C)(C)=O)n1
InChIInChI=1S/C20H19FN8O2S/c1-4-9-28-19(30)15-10-23-20(24-14-7-5-13(21)6-8-14)26-18(15)29(28)17-12-22-11-16(25-17)27-32(2,3)31/h4-8,10-12H,1,9H2,2-3H3,(H,23,24,26)
InChIKeySMBGYZIEAFEZBL-UHFFFAOYSA-N
XLogP2.80
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
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-(4-fluoroanilino)-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-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184166) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-(4-fluoroanilino)-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-(4-fluoroanilino)-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-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(F)cc3)nc2n1-c1cncc(N=S(C)(C)=O)n1.
What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is SMBGYZIEAFEZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN8O2S/c1-4-9-28-19(30)15-10-23-20(24-14-7-5-13(21)6-8-14)26-18(15)29(28)17-12-22-11-16(25-17)27-32(2,3)31/h4-8,10-12H,1,9H2,2-3H3,(H,23,24,26).
What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 454.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 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-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).