2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C34H49N9O4Si — CID 175291304

About 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175291304) has the molecular formula C34H49N9O4Si and a molecular weight of 675.91 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175291304
• Molecular Formula: C34H49N9O4Si
• Molecular Weight: 675.91 g/mol
• Exact Mass: 675.37
• IUPAC Name: 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: Cc1ccc2c(cnn2COCC[Si](C)(C)C)c1CN1Cc2nc(OCC3CCCN3C)nc(N3CCN(C(=O)O)C(CC#N)C3)c2C1
• InChI: InChI=1S/C34H49N9O4Si/c1-24-8-9-31-27(17-36-43(31)23-46-15-16-48(3,4)5)28(24)19-40-20-29-30(21-40)37-33(47-22-26-7-6-12-39(26)2)38-32(29)41-13-14-42(34(44)45)25(18-41)10-11-35/h8-9,17,25-26H,6-7,10,12-16,18-23H2,1-5H3,(H,44,45)
• InChIKey: HGYZIKLHRFXBNX-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 136.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.91
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175291304) is 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1ccc2c(cnn2COCC[Si](C)(C)C)c1CN1Cc2nc(OCC3CCCN3C)nc(N3CCN(C(=O)O)C(CC#N)C3)c2C1.

What is the InChIKey of 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is HGYZIKLHRFXBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N9O4Si/c1-24-8-9-31-27(17-36-43(31)23-46-15-16-48(3,4)5)28(24)19-40-20-29-30(21-40)37-33(47-22-26-7-6-12-39(26)2)38-32(29)41-13-14-42(34(44)45)25(18-41)10-11-35/h8-9,17,25-26H,6-7,10,12-16,18-23H2,1-5H3,(H,44,45).

What are the key properties of 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 675.91 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175291304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).