1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C28H30N8O3S — CID 170043707

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170043707) has the molecular formula C28H30N8O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-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-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170043707
• Molecular Formula: C28H30N8O3S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.22
• IUPAC Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(CC4C(=O)C5CCN4C5)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C28H30N8O3S/c1-4-13-35-27(38)21-16-29-28(32-26(21)36(35)24-7-5-6-23(31-24)33-40(2,3)39)30-20-10-8-18(9-11-20)15-22-25(37)19-12-14-34(22)17-19/h4-11,16,19,22H,1,12-15,17H2,2-3H3,(H,29,30,32)
• InChIKey: NGXNTTWZVRUXEJ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	3.08
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]-6-[4-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-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-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170043707) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-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-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-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-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(CC4C(=O)C5CCN4C5)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-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is NGXNTTWZVRUXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3S/c1-4-13-35-27(38)21-16-29-28(32-26(21)36(35)24-7-5-6-23(31-24)33-40(2,3)39)30-20-10-8-18(9-11-20)15-22-25(37)19-12-14-34(22)17-19/h4-11,16,19,22H,1,12-15,17H2,2-3H3,(H,29,30,32).

What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 558.67 g/mol, XLogP of 3.08, 8 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]-6-[4-[(3-oxo-1-azabicyclo[2.2.1]heptan-2-yl)methyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170043707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).