1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C54H64N14O — CID 159005865

About 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 159005865) has the molecular formula C54H64N14O and a molecular weight of 925.20 g/mol. Its IUPAC name is 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

• Compound Name: 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• PubChem CID: 159005865
• Molecular Formula: C54H64N14O
• Molecular Weight: 925.20 g/mol
• Exact Mass: 924.54
• IUPAC Name: 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• SMILES: CC(=O)N1C(C)c2cc(Nc3ncc4c(Nc5c(C)cccc5C)nn(C)c4n3)ccc2CC1(C)C.Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C)NC(C)(C)C4)ncc12
• InChI: InChI=1S/C28H33N7O.C26H31N7/c1-16-9-8-10-17(2)24(16)31-25-23-15-29-27(32-26(23)34(7)33-25)30-21-12-11-20-14-28(5,6)35(19(4)36)18(3)22(20)13-21;1-15-8-7-9-16(2)22(15)29-23-21-14-27-25(30-24(21)33(6)32-23)28-19-11-10-18-13-26(4,5)31-17(3)20(18)12-19/h8-13,15,18H,14H2,1-7H3,(H,31,33)(H,29,30,32);7-12,14,17,31H,13H2,1-6H3,(H,29,32)(H,27,28,30)
• InChIKey: JRXJTNPYQRAJKB-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 167.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.20
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The IUPAC name of 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 159005865) is 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

What is the SMILES notation for 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The canonical SMILES for 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is CC(=O)N1C(C)c2cc(Nc3ncc4c(Nc5c(C)cccc5C)nn(C)c4n3)ccc2CC1(C)C.Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C)NC(C)(C)C4)ncc12.

What is the InChIKey of 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The InChIKey is JRXJTNPYQRAJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O.C26H31N7/c1-16-9-8-10-17(2)24(16)31-25-23-15-29-27(32-26(23)34(7)33-25)30-21-12-11-20-14-28(5,6)35(19(4)36)18(3)22(20)13-21;1-15-8-7-9-16(2)22(15)29-23-21-14-27-25(30-24(21)33(6)32-23)28-19-11-10-18-13-26(4,5)31-17(3)20(18)12-19/h8-13,15,18H,14H2,1-7H3,(H,31,33)(H,29,30,32);7-12,14,17,31H,13H2,1-6H3,(H,29,32)(H,27,28,30).

What are the key properties of 1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 925.20 g/mol, XLogP of 11.16, 8 rotatable bonds, 5 hydrogen bond donors, and 14 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]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 159005865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).