methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol

C36H59BrN10O10S2Si2 — CID 162179456

About methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol

methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol (PubChem CID 162179456) has the molecular formula C36H59BrN10O10S2Si2 and a molecular weight of 992.14 g/mol. Its IUPAC name is methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol.

Molecular Properties

• Compound Name: methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol
• PubChem CID: 162179456
• Molecular Formula: C36H59BrN10O10S2Si2
• Molecular Weight: 992.14 g/mol
• Exact Mass: 990.26
• IUPAC Name: methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol
• SMILES: COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)c12.C[Si](C)(C)CCOCn1nc(Br)c2c(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)ncnc21
• InChI: InChI=1S/C19H31N5O6SSi.C17H28BrN5O4SSi/c1-29-19(26)16-15-17(22-13-8-12(9-14(13)25)31(2,27)28)20-10-21-18(15)24(23-16)11-30-6-7-32(3,4)5;1-28(25,26)11-7-12(13(24)8-11)21-16-14-15(18)22-23(17(14)20-9-19-16)10-27-5-6-29(2,3)4/h10,12-14,25H,6-9,11H2,1-5H3,(H,20,21,22);9,11-13,24H,5-8,10H2,1-4H3,(H,19,20,21)/t12-,13?,14-;11-,12?,13-/m11/s1
• InChIKey: ZOVCJWPSOGOMML-NDUOQJNASA-N
• XLogP: 3.52
• TPSA: 264.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.14
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol?

The IUPAC name of methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol (CID 162179456) is methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol.

What is the SMILES notation for methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol?

The canonical SMILES for methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol is COC(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)c12.C[Si](C)(C)CCOCn1nc(Br)c2c(NC3C[C@@H](S(C)(=O)=O)C[C@H]3O)ncnc21.

What is the InChIKey of methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol?

The InChIKey is ZOVCJWPSOGOMML-NDUOQJNASA-N. The full InChI is InChI=1S/C19H31N5O6SSi.C17H28BrN5O4SSi/c1-29-19(26)16-15-17(22-13-8-12(9-14(13)25)31(2,27)28)20-10-21-18(15)24(23-16)11-30-6-7-32(3,4)5;1-28(25,26)11-7-12(13(24)8-11)21-16-14-15(18)22-23(17(14)20-9-19-16)10-27-5-6-29(2,3)4/h10,12-14,25H,6-9,11H2,1-5H3,(H,20,21,22);9,11-13,24H,5-8,10H2,1-4H3,(H,19,20,21)/t12-,13?,14-;11-,12?,13-/m11/s1.

What are the key properties of methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol?

methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol has a molecular weight of 992.14 g/mol, XLogP of 3.52, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;trans-(1R,4R)-2-[[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylsulfonylcyclopentan-1-ol is sourced from PubChem (CID 162179456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).