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

C19H23N7O2S — CID 139406520

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

6-(but-1-en-2-ylamino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139406520) has the molecular formula C19H23N7O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 6-(but-1-en-2-ylamino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-(but-1-en-2-ylamino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 139406520
• Molecular Formula: C19H23N7O2S
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.16
• IUPAC Name: 6-(but-1-en-2-ylamino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(NC(=C)CC)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C19H23N7O2S/c1-6-11-25-18(27)14-12-20-19(21-13(3)7-2)23-17(14)26(25)16-10-8-9-15(22-16)24-29(4,5)28/h6,8-10,12H,1,3,7,11H2,2,4-5H3,(H,20,21,23)
• InChIKey: YGSURCFDBUQNDF-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	2.86
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-(but-1-en-2-ylamino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-(but-1-en-2-ylamino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139406520) is 6-(but-1-en-2-ylamino)-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-(but-1-en-2-ylamino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-(but-1-en-2-ylamino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(NC(=C)CC)nc2n1-c1cccc(N=S(C)(C)=O)n1.

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

The InChIKey is YGSURCFDBUQNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2S/c1-6-11-25-18(27)14-12-20-19(21-13(3)7-2)23-17(14)26(25)16-10-8-9-15(22-16)24-29(4,5)28/h6,8-10,12H,1,3,7,11H2,2,4-5H3,(H,20,21,23).

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

6-(but-1-en-2-ylamino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 413.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(but-1-en-2-ylamino)-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139406520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).