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

C21H19F2N7O2S — CID 134184613

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

6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184613) has the molecular formula C21H19F2N7O2S and a molecular weight of 471.49 g/mol. Its IUPAC name is 6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 134184613
• Molecular Formula: C21H19F2N7O2S
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.13
• IUPAC Name: 6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(F)c(F)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C21H19F2N7O2S/c1-4-10-29-20(31)14-12-24-21(25-13-8-9-15(22)16(23)11-13)27-19(14)30(29)18-7-5-6-17(26-18)28-33(2,3)32/h4-9,11-12H,1,10H2,2-3H3,(H,24,25,27)
• InChIKey: FXGZBCDQMBUOAE-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184613) is 6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(F)c(F)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1.

What is the InChIKey of 6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is FXGZBCDQMBUOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O2S/c1-4-10-29-20(31)14-12-24-21(25-13-8-9-15(22)16(23)11-13)27-19(14)30(29)18-7-5-6-17(26-18)28-33(2,3)32/h4-9,11-12H,1,10H2,2-3H3,(H,24,25,27).

What are the key properties of 6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 471.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-difluoroanilino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).