1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C28H32N8O3S — CID 167201967

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167201967) has the molecular formula C28H32N8O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 167201967
• Molecular Formula: C28H32N8O3S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.23
• IUPAC Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cc(C)c4c(c3)CN(C3COC3)CC4)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C28H32N8O3S/c1-5-10-35-27(37)23-14-29-28(32-26(23)36(35)25-8-6-7-24(31-25)33-40(3,4)38)30-20-12-18(2)22-9-11-34(15-19(22)13-20)21-16-39-17-21/h5-8,12-14,21H,1,9-11,15-17H2,2-4H3,(H,29,30,32)
• InChIKey: TZIRAEYZUGFCIB-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	3.33
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-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167201967) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-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-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cc(C)c4c(c3)CN(C3COC3)CC4)nc2n1-c1cccc(N=S(C)(C)=O)n1.

What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is TZIRAEYZUGFCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3S/c1-5-10-35-27(37)23-14-29-28(32-26(23)36(35)25-8-6-7-24(31-25)33-40(3,4)38)30-20-12-18(2)22-9-11-34(15-19(22)13-20)21-16-39-17-21/h5-8,12-14,21H,1,9-11,15-17H2,2-4H3,(H,29,30,32).

What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 560.68 g/mol, XLogP of 3.33, 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]-6-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167201967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).