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

C21H20FN7O2S — CID 134184595

IUPAC1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(F)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C21H20FN7O2S/c1-4-12-28-20(30)16-13-23-21(24-15-10-8-14(22)9-11-15)26-19(16)29(28)18-7-5-6-17(25-18)27-32(2,3)31/h4-11,13H,1,12H2,2-3H3,(H,23,24,26)
InChIKeyBTVNBUYZTUGEDU-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.40
Rot. Bonds6

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

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184595) has the molecular formula C21H20FN7O2S and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID134184595
Molecular FormulaC21H20FN7O2S
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(F)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
InChIInChI=1S/C21H20FN7O2S/c1-4-12-28-20(30)16-13-23-21(24-15-10-8-14(22)9-11-15)26-19(16)29(28)18-7-5-6-17(25-18)27-32(2,3)31/h4-11,13H,1,12H2,2-3H3,(H,23,24,26)
InChIKeyBTVNBUYZTUGEDU-UHFFFAOYSA-N
XLogP3.40
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.40
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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184595) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-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]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(F)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1.
What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is BTVNBUYZTUGEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2S/c1-4-12-28-20(30)16-13-23-21(24-15-10-8-14(22)9-11-15)26-19(16)29(28)18-7-5-6-17(25-18)27-32(2,3)31/h4-11,13H,1,12H2,2-3H3,(H,23,24,26).
What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 453.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoroanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).