1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C48H52N14O — CID 162006372

About 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 162006372) has the molecular formula C48H52N14O and a molecular weight of 841.04 g/mol. Its IUPAC name is 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

• Compound Name: 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• PubChem CID: 162006372
• Molecular Formula: C48H52N14O
• Molecular Weight: 841.04 g/mol
• Exact Mass: 840.44
• IUPAC Name: 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• SMILES: CC(=O)N1CCc2cc(Nc3ncc4c(Nc5c(C)cccc5C)nn(C)c4n3)ccc2C1.Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CCNC4)ncc12
• InChI: InChI=1S/C25H27N7O.C23H25N7/c1-15-6-5-7-16(2)22(15)28-23-21-13-26-25(29-24(21)31(4)30-23)27-20-9-8-19-14-32(17(3)33)11-10-18(19)12-20;1-14-5-4-6-15(2)20(14)27-21-19-13-25-23(28-22(19)30(3)29-21)26-18-8-7-17-12-24-10-9-16(17)11-18/h5-9,12-13H,10-11,14H2,1-4H3,(H,28,30)(H,26,27,29);4-8,11,13,24H,9-10,12H2,1-3H3,(H,27,29)(H,25,26,28)
• InChIKey: YSWUJEYKJDTPAD-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 167.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.04
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The IUPAC name of 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 162006372) is 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

What is the SMILES notation for 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The canonical SMILES for 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is CC(=O)N1CCc2cc(Nc3ncc4c(Nc5c(C)cccc5C)nn(C)c4n3)ccc2C1.Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CCNC4)ncc12.

What is the InChIKey of 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The InChIKey is YSWUJEYKJDTPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O.C23H25N7/c1-15-6-5-7-16(2)22(15)28-23-21-13-26-25(29-24(21)31(4)30-23)27-20-9-8-19-14-32(17(3)33)11-10-18(19)12-20;1-14-5-4-6-15(2)20(14)27-21-19-13-25-23(28-22(19)30(3)29-21)26-18-8-7-17-12-24-10-9-16(17)11-18/h5-9,12-13H,10-11,14H2,1-4H3,(H,28,30)(H,26,27,29);4-8,11,13,24H,9-10,12H2,1-3H3,(H,27,29)(H,25,26,28).

What are the key properties of 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 841.04 g/mol, XLogP of 8.48, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 162006372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).