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

C60H76N14O5 — CID 159105100

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

1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-6-N-(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 159105100) has the molecular formula C60H76N14O5 and a molecular weight of 1073.36 g/mol. Its IUPAC name is 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-6-N-(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

• Compound Name: 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-6-N-(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• PubChem CID: 159105100
• Molecular Formula: C60H76N14O5
• Molecular Weight: 1073.36 g/mol
• Exact Mass: 1072.61
• IUPAC Name: 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-6-N-(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• SMILES: COCCOc1cc(C)c(Nc2nn(C)c3nc(Nc4ccc5c(c4)C(C(C)C)N(C(C)=O)CC5)ncc23)c(C)c1.COCCOc1cc(C)c(Nc2nn(C)c3nc(Nc4ccc5c(c4)C(C(C)C)NCC5)ncc23)c(C)c1
• InChI: InChI=1S/C31H39N7O3.C29H37N7O2/c1-18(2)28-25-16-23(9-8-22(25)10-11-38(28)21(5)39)33-31-32-17-26-29(36-37(6)30(26)35-31)34-27-19(3)14-24(15-20(27)4)41-13-12-40-7;1-17(2)25-23-15-21(8-7-20(23)9-10-30-25)32-29-31-16-24-27(35-36(5)28(24)34-29)33-26-18(3)13-22(14-19(26)4)38-12-11-37-6/h8-9,14-18,28H,10-13H2,1-7H3,(H,34,36)(H,32,33,35);7-8,13-17,25,30H,9-12H2,1-6H3,(H,33,35)(H,31,32,34)
• InChIKey: KDTYPQAEZKZLOD-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 204.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.36
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-6-N-(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 159105100) is 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-6-N-(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

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

The canonical SMILES for 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-6-N-(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COCCOc1cc(C)c(Nc2nn(C)c3nc(Nc4ccc5c(c4)C(C(C)C)N(C(C)=O)CC5)ncc23)c(C)c1.COCCOc1cc(C)c(Nc2nn(C)c3nc(Nc4ccc5c(c4)C(C(C)C)NCC5)ncc23)c(C)c1.

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

The InChIKey is KDTYPQAEZKZLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3.C29H37N7O2/c1-18(2)28-25-16-23(9-8-22(25)10-11-38(28)21(5)39)33-31-32-17-26-29(36-37(6)30(26)35-31)34-27-19(3)14-24(15-20(27)4)41-13-12-40-7;1-17(2)25-23-15-21(8-7-20(23)9-10-30-25)32-29-31-16-24-27(35-36(5)28(24)34-29)33-26-18(3)13-22(14-19(26)4)38-12-11-37-6/h8-9,14-18,28H,10-13H2,1-7H3,(H,34,36)(H,32,33,35);7-8,13-17,25,30H,9-12H2,1-6H3,(H,33,35)(H,31,32,34).

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

1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-6-N-(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 1073.36 g/mol, XLogP of 10.93, 18 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;3-N-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-1-methyl-6-N-(1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 159105100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).