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

C22H22FN7O3S — CID 134184728

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

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoro-3-methoxyanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184728) has the molecular formula C22H22FN7O3S and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoro-3-methoxyanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoro-3-methoxyanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 134184728
• Molecular Formula: C22H22FN7O3S
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.15
• IUPAC Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoro-3-methoxyanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(F)c(OC)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C22H22FN7O3S/c1-5-11-29-21(31)15-13-24-22(25-14-9-10-16(23)17(12-14)33-2)27-20(15)30(29)19-8-6-7-18(26-19)28-34(3,4)32/h5-10,12-13H,1,11H2,2-4H3,(H,24,25,27)
• InChIKey: UDELNXJOJPROSW-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoro-3-methoxyanilino)-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-fluoro-3-methoxyanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184728) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoro-3-methoxyanilino)-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-fluoro-3-methoxyanilino)-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-fluoro-3-methoxyanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(F)c(OC)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1.

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

The InChIKey is UDELNXJOJPROSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3S/c1-5-11-29-21(31)15-13-24-22(25-14-9-10-16(23)17(12-14)33-2)27-20(15)30(29)19-8-6-7-18(26-19)28-34(3,4)32/h5-10,12-13H,1,11H2,2-4H3,(H,24,25,27).

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

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-(4-fluoro-3-methoxyanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 483.53 g/mol, XLogP of 3.41, 7 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]-2-pyridinyl]-6-(4-fluoro-3-methoxyanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).