1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one

C20H20F3N9O2S — CID 134184620

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184620) has the molecular formula C20H20F3N9O2S and a molecular weight of 507.50 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 134184620
• Molecular Formula: C20H20F3N9O2S
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.14
• IUPAC Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cnn(CC(F)(F)F)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C20H20F3N9O2S/c1-4-8-31-18(33)14-10-24-19(26-13-9-25-30(11-13)12-20(21,22)23)28-17(14)32(31)16-7-5-6-15(27-16)29-35(2,3)34/h4-7,9-11H,1,8,12H2,2-3H3,(H,24,26,28)
• InChIKey: WVLUHQHMMNRDLJ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 134184620) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cnn(CC(F)(F)F)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1.

What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is WVLUHQHMMNRDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N9O2S/c1-4-8-31-18(33)14-10-24-19(26-13-9-25-30(11-13)12-20(21,22)23)28-17(14)32(31)16-7-5-6-15(27-16)29-35(2,3)34/h4-7,9-11H,1,8,12H2,2-3H3,(H,24,26,28).

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

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 507.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enyl-6-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).