1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone

C48H48ClF3N14O2 — CID 157135988

About 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone

1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 157135988) has the molecular formula C48H48ClF3N14O2 and a molecular weight of 945.45 g/mol. Its IUPAC name is 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone
• PubChem CID: 157135988
• Molecular Formula: C48H48ClF3N14O2
• Molecular Weight: 945.45 g/mol
• Exact Mass: 944.37
• IUPAC Name: 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone
• SMILES: CC(=O)N1Cc2ccc(Nc3ncc4c(Nc5c(C)cccc5C)nn(C)c4n3)cc2C1.Cc1cccc(C)c1Nc1nn(C)c2nc(Cl)ncc12.Nc1ccc2c(c1)CN(C(=O)C(F)(F)F)C2
• InChI: InChI=1S/C24H25N7O.C14H14ClN5.C10H9F3N2O/c1-14-6-5-7-15(2)21(14)27-22-20-11-25-24(28-23(20)30(4)29-22)26-19-9-8-17-12-31(16(3)32)13-18(17)10-19;1-8-5-4-6-9(2)11(8)17-12-10-7-16-14(15)18-13(10)20(3)19-12;11-10(12,13)9(16)15-4-6-1-2-8(14)3-7(6)5-15/h5-11H,12-13H2,1-4H3,(H,27,29)(H,25,26,28);4-7H,1-3H3,(H,17,19);1-3H,4-5,14H2
• InChIKey: AJPYGIZVMZVXRS-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 189.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.45
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone?

The IUPAC name of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone (CID 157135988) is 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone.

What is the SMILES notation for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone?

The canonical SMILES for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone is CC(=O)N1Cc2ccc(Nc3ncc4c(Nc5c(C)cccc5C)nn(C)c4n3)cc2C1.Cc1cccc(C)c1Nc1nn(C)c2nc(Cl)ncc12.Nc1ccc2c(c1)CN(C(=O)C(F)(F)F)C2.

What is the InChIKey of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone?

The InChIKey is AJPYGIZVMZVXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O.C14H14ClN5.C10H9F3N2O/c1-14-6-5-7-15(2)21(14)27-22-20-11-25-24(28-23(20)30(4)29-22)26-19-9-8-17-12-31(16(3)32)13-18(17)10-19;1-8-5-4-6-9(2)11(8)17-12-10-7-16-14(15)18-13(10)20(3)19-12;11-10(12,13)9(16)15-4-6-1-2-8(14)3-7(6)5-15/h5-11H,12-13H2,1-4H3,(H,27,29)(H,25,26,28);4-7H,1-3H3,(H,17,19);1-3H,4-5,14H2.

What are the key properties of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone?

1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 945.45 g/mol, XLogP of 9.38, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 157135988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).