(2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid

C18H29ClN6O3Si — CID 175047121

About (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid

(2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid (PubChem CID 175047121) has the molecular formula C18H29ClN6O3Si and a molecular weight of 441.01 g/mol. Its IUPAC name is (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid
• PubChem CID: 175047121
• Molecular Formula: C18H29ClN6O3Si
• Molecular Weight: 441.01 g/mol
• Exact Mass: 440.18
• IUPAC Name: (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid
• SMILES: C[C@H]1CC[C@@H](Nc2nc(Cl)nc3c2cnn3COCC[Si](C)(C)C)CN1C(=O)O
• InChI: InChI=1S/C18H29ClN6O3Si/c1-12-5-6-13(10-24(12)18(26)27)21-15-14-9-20-25(16(14)23-17(19)22-15)11-28-7-8-29(2,3)4/h9,12-13H,5-8,10-11H2,1-4H3,(H,26,27)(H,21,22,23)/t12-,13+/m0/s1
• InChIKey: QCOUDJYOHLFKDF-QWHCGFSZSA-N
• XLogP: 3.73
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.01
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid?

The IUPAC name of (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid (CID 175047121) is (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid?

The canonical SMILES for (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid is C[C@H]1CC[C@@H](Nc2nc(Cl)nc3c2cnn3COCC[Si](C)(C)C)CN1C(=O)O.

What is the InChIKey of (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid?

The InChIKey is QCOUDJYOHLFKDF-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H29ClN6O3Si/c1-12-5-6-13(10-24(12)18(26)27)21-15-14-9-20-25(16(14)23-17(19)22-15)11-28-7-8-29(2,3)4/h9,12-13H,5-8,10-11H2,1-4H3,(H,26,27)(H,21,22,23)/t12-,13+/m0/s1.

What are the key properties of (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid?

(2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 441.01 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-[[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 175047121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).