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

C29H34N8O2S — CID 167201934

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

6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167201934) has the molecular formula C29H34N8O2S and a molecular weight of 558.71 g/mol. Its IUPAC name is 6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 167201934
• Molecular Formula: C29H34N8O2S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.25
• IUPAC Name: 6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cc4c(c(C5CCC5)c3)CCN(C)C4)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C29H34N8O2S/c1-5-13-36-28(38)24-17-30-29(33-27(24)37(36)26-11-7-10-25(32-26)34-40(3,4)39)31-21-15-20-18-35(2)14-12-22(20)23(16-21)19-8-6-9-19/h5,7,10-11,15-17,19H,1,6,8-9,12-14,18H2,2-4H3,(H,30,31,33)
• InChIKey: QZYLBAGMVJTQAZ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	4.52
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 6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167201934) is 6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cc4c(c(C5CCC5)c3)CCN(C)C4)nc2n1-c1cccc(N=S(C)(C)=O)n1.

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

The InChIKey is QZYLBAGMVJTQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2S/c1-5-13-36-28(38)24-17-30-29(33-27(24)37(36)26-11-7-10-25(32-26)34-40(3,4)39)31-21-15-20-18-35(2)14-12-22(20)23(16-21)19-8-6-9-19/h5,7,10-11,15-17,19H,1,6,8-9,12-14,18H2,2-4H3,(H,30,31,33).

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

6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 558.71 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-cyclobutyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167201934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).