6-[(5-tert-butyl-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

C29H36N8O2S — CID 167201758

About 6-[(5-tert-butyl-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-tert-butyl-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 167201758) has the molecular formula C29H36N8O2S and a molecular weight of 560.73 g/mol. Its IUPAC name is 6-[(5-tert-butyl-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-tert-butyl-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: 167201758
• Molecular Formula: C29H36N8O2S
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.27
• IUPAC Name: 6-[(5-tert-butyl-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(C(C)(C)C)c3)CCN(C)C4)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C29H36N8O2S/c1-8-13-36-27(38)22-17-30-28(33-26(22)37(36)25-11-9-10-24(32-25)34-40(6,7)39)31-20-15-19-18-35(5)14-12-21(19)23(16-20)29(2,3)4/h8-11,15-17H,1,12-14,18H2,2-7H3,(H,30,31,33)
• InChIKey: ZRHZTBRIEYRFFA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	4.55
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-tert-butyl-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-tert-butyl-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 167201758) is 6-[(5-tert-butyl-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-tert-butyl-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-tert-butyl-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(C(C)(C)C)c3)CCN(C)C4)nc2n1-c1cccc(N=S(C)(C)=O)n1.

What is the InChIKey of 6-[(5-tert-butyl-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 ZRHZTBRIEYRFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2S/c1-8-13-36-27(38)22-17-30-28(33-26(22)37(36)25-11-9-10-24(32-25)34-40(6,7)39)31-20-15-19-18-35(5)14-12-21(19)23(16-20)29(2,3)4/h8-11,15-17H,1,12-14,18H2,2-7H3,(H,30,31,33).

What are the key properties of 6-[(5-tert-butyl-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-tert-butyl-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 560.73 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-tert-butyl-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 167201758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).