3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C27H33N7 — CID 135377107

About 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 135377107) has the molecular formula C27H33N7 and a molecular weight of 455.61 g/mol. Its IUPAC name is 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

• Compound Name: 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• PubChem CID: 135377107
• Molecular Formula: C27H33N7
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.28
• IUPAC Name: 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• SMILES: Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C(C)C)N(C)CC4)ncc12
• InChI: InChI=1S/C27H33N7/c1-16(2)24-21-14-20(11-10-19(21)12-13-33(24)5)29-27-28-15-22-25(32-34(6)26(22)31-27)30-23-17(3)8-7-9-18(23)4/h7-11,14-16,24H,12-13H2,1-6H3,(H,30,32)(H,28,29,31)
• InChIKey: FUISOKIMDGXMHR-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 70.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The IUPAC name of 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 135377107) is 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

What is the SMILES notation for 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The canonical SMILES for 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C(C)C)N(C)CC4)ncc12.

What is the InChIKey of 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The InChIKey is FUISOKIMDGXMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7/c1-16(2)24-21-14-20(11-10-19(21)12-13-33(24)5)29-27-28-15-22-25(32-34(6)26(22)31-27)30-23-17(3)8-7-9-18(23)4/h7-11,14-16,24H,12-13H2,1-6H3,(H,30,32)(H,28,29,31).

What are the key properties of 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 455.61 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(2-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 135377107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).