1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone

C30H37N7O3 — CID 160812660

About 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone

1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone (PubChem CID 160812660) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone
• PubChem CID: 160812660
• Molecular Formula: C30H37N7O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.30
• IUPAC Name: 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone
• SMILES: COCCOc1cc(C)c(Nc2nn(C)c3nc(Nc4ccc5c(c4)C(C)(C)N(C(C)=O)CC5)ncc23)c(C)c1
• InChI: InChI=1S/C30H37N7O3/c1-18-14-23(40-13-12-39-7)15-19(2)26(18)33-27-24-17-31-29(34-28(24)36(6)35-27)32-22-9-8-21-10-11-37(20(3)38)30(4,5)25(21)16-22/h8-9,14-17H,10-13H2,1-7H3,(H,33,35)(H,31,32,34)
• InChIKey: LXBMAYLAASXQIU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone?

The IUPAC name of 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone (CID 160812660) is 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone.

What is the SMILES notation for 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone?

The canonical SMILES for 1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone is COCCOc1cc(C)c(Nc2nn(C)c3nc(Nc4ccc5c(c4)C(C)(C)N(C(C)=O)CC5)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]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone?

The InChIKey is LXBMAYLAASXQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-18-14-23(40-13-12-39-7)15-19(2)26(18)33-27-24-17-31-29(34-28(24)36(6)35-27)32-22-9-8-21-10-11-37(20(3)38)30(4,5)25(21)16-22/h8-9,14-17H,10-13H2,1-7H3,(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]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone?

1-[7-[[3-[4-(2-methoxyethoxy)-2,6-dimethylanilino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone has a molecular weight of 543.67 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl]ethanone is sourced from PubChem (CID 160812660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).