[2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate

C₅₃H₇₅BrN₁₂O₅Si₂ — CID 160859881

About [2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate

[2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate (PubChem CID 160859881) has the molecular formula C₅₃H₇₅BrN₁₂O₅Si₂ and a molecular weight of 1096.34 g/mol. Its IUPAC name is [2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate
• PubChem CID: 160859881
• Molecular Formula: C₅₃H₇₅BrN₁₂O₅Si₂
• Molecular Weight: 1096.34 g/mol
• Exact Mass: 1094.47
• IUPAC Name: [2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate
• SMILES: COC(=O)c1cc(Br)cnc1N1C[C@H]2CCN(c3ncnc4c3ccn4COCC[Si](C)(C)C)C[C@@]2(C)C1.C[C@]12CN(c3ncccc3CO)C[C@H]1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2
• InChI: InChI=1S/C27H37BrN6O3Si.C26H38N6O2Si/c1-27-15-32(23-21-7-9-33(24(21)31-17-30-23)18-37-10-11-38(3,4)5)8-6-19(27)14-34(16-27)25-22(26(35)36-2)12-20(28)13-29-25;1-26-16-30(10-7-21(26)14-32(17-26)23-20(15-33)6-5-9-27-23)24-22-8-11-31(25(22)29-18-28-24)19-34-12-13-35(2,3)4/h7,9,12-13,17,19H,6,8,10-11,14-16,18H2,1-5H3;5-6,8-9,11,18,21,33H,7,10,12-17,19H2,1-4H3/t19-,27+;21-,26+/m11/s1
• InChIKey: SKINTWLVUZCYBJ-MIUOFUMVSA-N
• XLogP: 9.02
• TPSA: 165.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.34
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate?

The IUPAC name of [2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate (CID 160859881) is [2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate.

What is the SMILES notation for [2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate?

The canonical SMILES for [2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1C[C@H]2CCN(c3ncnc4c3ccn4COCC[Si](C)(C)C)C[C@@]2(C)C1.C[C@]12CN(c3ncccc3CO)C[C@H]1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2.

What is the InChIKey of [2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate?

The InChIKey is SKINTWLVUZCYBJ-MIUOFUMVSA-N. The full InChI is InChI=1S/C27H37BrN6O3Si.C26H38N6O2Si/c1-27-15-32(23-21-7-9-33(24(21)31-17-30-23)18-37-10-11-38(3,4)5)8-6-19(27)14-34(16-27)25-22(26(35)36-2)12-20(28)13-29-25;1-26-16-30(10-7-21(26)14-32(17-26)23-20(15-33)6-5-9-27-23)24-22-8-11-31(25(22)29-18-28-24)19-34-12-13-35(2,3)4/h7,9,12-13,17,19H,6,8,10-11,14-16,18H2,1-5H3;5-6,8-9,11,18,21,33H,7,10,12-17,19H2,1-4H3/t19-,27+;21-,26+/m11/s1.

What are the key properties of [2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate?

[2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate has a molecular weight of 1096.34 g/mol, XLogP of 9.02, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-pyridinyl]methanol;methyl 2-[(3aR,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-bromopyridine-3-carboxylate is sourced from PubChem (CID 160859881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160859881 — identifiers, structure, computed properties (public domain)

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