1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone

C31H48N8O3Si — CID 162518256

About 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone

1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone (PubChem CID 162518256) has the molecular formula C31H48N8O3Si and a molecular weight of 608.86 g/mol. Its IUPAC name is 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 162518256
• Molecular Formula: C31H48N8O3Si
• Molecular Weight: 608.86 g/mol
• Exact Mass: 608.36
• IUPAC Name: 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2nc(C)nc3c(NC[C@H](O)CN4CCc5ccccc5C4)nn(COCC[Si](C)(C)C)c23)CC1
• InChI: InChI=1S/C31H48N8O3Si/c1-22-33-28-29(31(34-22)35-26-11-14-38(15-12-26)23(2)40)39(21-42-16-17-43(3,4)5)36-30(28)32-18-27(41)20-37-13-10-24-8-6-7-9-25(24)19-37/h6-9,26-27,41H,10-21H2,1-5H3,(H,32,36)(H,33,34,35)/t27-/m0/s1
• InChIKey: PNYRTWLCCRCZCC-MHZLTWQESA-N
• XLogP: 3.70
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.86
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone (CID 162518256) is 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nc(C)nc3c(NC[C@H](O)CN4CCc5ccccc5C4)nn(COCC[Si](C)(C)C)c23)CC1.

What is the InChIKey of 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is PNYRTWLCCRCZCC-MHZLTWQESA-N. The full InChI is InChI=1S/C31H48N8O3Si/c1-22-33-28-29(31(34-22)35-26-11-14-38(15-12-26)23(2)40)39(21-42-16-17-43(3,4)5)36-30(28)32-18-27(41)20-37-13-10-24-8-6-7-9-25(24)19-37/h6-9,26-27,41H,10-21H2,1-5H3,(H,32,36)(H,33,34,35)/t27-/m0/s1.

What are the key properties of 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone?

1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 608.86 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162518256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).