1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide

C28H36N8O3S — CID 138537784

About 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide

1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide (PubChem CID 138537784) has the molecular formula C28H36N8O3S and a molecular weight of 564.72 g/mol. Its IUPAC name is 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 138537784
• Molecular Formula: C28H36N8O3S
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.26
• IUPAC Name: 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide
• SMILES: CNS(=O)(=O)CN1CCc2ccc(Nc3ncc4c(=O)n(C(C)C)n(-c5ccnc(C(C)(C)C)c5)c4n3)cc2C1
• InChI: InChI=1S/C28H36N8O3S/c1-18(2)35-26(37)23-15-31-27(33-25(23)36(35)22-9-11-30-24(14-22)28(3,4)5)32-21-8-7-19-10-12-34(16-20(19)13-21)17-40(38,39)29-6/h7-9,11,13-15,18,29H,10,12,16-17H2,1-6H3,(H,31,32,33)
• InChIKey: SMKAYQUTOJXORG-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide (CID 138537784) is 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide is CNS(=O)(=O)CN1CCc2ccc(Nc3ncc4c(=O)n(C(C)C)n(-c5ccnc(C(C)(C)C)c5)c4n3)cc2C1.

What is the InChIKey of 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is SMKAYQUTOJXORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3S/c1-18(2)35-26(37)23-15-31-27(33-25(23)36(35)22-9-11-30-24(14-22)28(3,4)5)32-21-8-7-19-10-12-34(16-20(19)13-21)17-40(38,39)29-6/h7-9,11,13-15,18,29H,10,12,16-17H2,1-6H3,(H,31,32,33).

What are the key properties of 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide?

1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 564.72 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[1-(2-tert-butyl-4-pyridinyl)-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 138537784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).