lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate

C23H34LiN7O4Si — CID 168853597

About lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate

lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate (PubChem CID 168853597) has the molecular formula C23H34LiN7O4Si and a molecular weight of 507.60 g/mol. Its IUPAC name is lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate
• PubChem CID: 168853597
• Molecular Formula: C23H34LiN7O4Si
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.26
• IUPAC Name: lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate
• SMILES: COC1(C(=O)[O-])CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(COCC[Si](C)(C)C)c3n2)CC1.[Li+]
• InChI: InChI=1S/C23H35N7O4Si.Li/c1-15-12-18(29-28-15)25-20-17-13-24-30(14-34-10-11-35(3,4)5)21(17)27-19(26-20)16-6-8-23(33-2,9-7-16)22(31)32;/h12-13,16H,6-11,14H2,1-5H3,(H,31,32)(H2,25,26,27,28,29);/q;+1/p-1
• InChIKey: PEMURRRKPIALPH-UHFFFAOYSA-M
• XLogP: -0.29
• TPSA: 142.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	2
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 lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate?

The IUPAC name of lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate (CID 168853597) is lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate?

The canonical SMILES for lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate is COC1(C(=O)[O-])CCC(c2nc(Nc3cc(C)[nH]n3)c3cnn(COCC[Si](C)(C)C)c3n2)CC1.[Li+].

What is the InChIKey of lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate?

The InChIKey is PEMURRRKPIALPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H35N7O4Si.Li/c1-15-12-18(29-28-15)25-20-17-13-24-30(14-34-10-11-35(3,4)5)21(17)27-19(26-20)16-6-8-23(33-2,9-7-16)22(31)32;/h12-13,16H,6-11,14H2,1-5H3,(H,31,32)(H2,25,26,27,28,29);/q;+1/p-1.

What are the key properties of lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate?

lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate has a molecular weight of 507.60 g/mol, XLogP of -0.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 168853597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).