1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C25H27N7O — CID 135376969

IUPAC1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(Nc3ncc4c(Nc5c(C)cccc5C)nn(C)c4n3)cc2C1
InChIInChI=1S/C25H27N7O/c1-15-6-5-7-16(2)22(15)28-23-21-13-26-25(29-24(21)31(4)30-23)27-20-9-8-18-10-11-32(17(3)33)14-19(18)12-20/h5-9,12-13H,10-11,14H2,1-4H3,(H,28,30)(H,26,27,29)
InChIKeyXKQJEDHVHSYKJJ-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.37
Rot. Bonds4

About 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 135376969) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID135376969
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(Nc3ncc4c(Nc5c(C)cccc5C)nn(C)c4n3)cc2C1
InChIInChI=1S/C25H27N7O/c1-15-6-5-7-16(2)22(15)28-23-21-13-26-25(29-24(21)31(4)30-23)27-20-9-8-18-10-11-32(17(3)33)14-19(18)12-20/h5-9,12-13H,10-11,14H2,1-4H3,(H,28,30)(H,26,27,29)
InChIKeyXKQJEDHVHSYKJJ-UHFFFAOYSA-N
XLogP4.37
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 135376969) is 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2ccc(Nc3ncc4c(Nc5c(C)cccc5C)nn(C)c4n3)cc2C1.
What is the InChIKey of 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is XKQJEDHVHSYKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-15-6-5-7-16(2)22(15)28-23-21-13-26-25(29-24(21)31(4)30-23)27-20-9-8-18-10-11-32(17(3)33)14-19(18)12-20/h5-9,12-13H,10-11,14H2,1-4H3,(H,28,30)(H,26,27,29).
What are the key properties of 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 441.54 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 135376969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).