(3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile

C21H32N6OSi — CID 152620993

About (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile

(3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile (PubChem CID 152620993) has the molecular formula C21H32N6OSi and a molecular weight of 412.61 g/mol. Its IUPAC name is (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile
• PubChem CID: 152620993
• Molecular Formula: C21H32N6OSi
• Molecular Weight: 412.61 g/mol
• Exact Mass: 412.24
• IUPAC Name: (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile
• SMILES: C[C@]12CN(C#N)C[C@H]1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2
• InChI: InChI=1S/C21H32N6OSi/c1-21-12-25(14-22)11-17(21)5-7-26(13-21)19-18-6-8-27(20(18)24-15-23-19)16-28-9-10-29(2,3)4/h6,8,15,17H,5,7,9-13,16H2,1-4H3/t17-,21-/m1/s1
• InChIKey: ZBNAYDCYVIKMPM-DYESRHJHSA-N
• XLogP: 3.37
• TPSA: 70.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.61
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile?

The IUPAC name of (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile (CID 152620993) is (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile.

What is the SMILES notation for (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile?

The canonical SMILES for (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile is C[C@]12CN(C#N)C[C@H]1CCN(c1ncnc3c1ccn3COCC[Si](C)(C)C)C2.

What is the InChIKey of (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile?

The InChIKey is ZBNAYDCYVIKMPM-DYESRHJHSA-N. The full InChI is InChI=1S/C21H32N6OSi/c1-21-12-25(14-22)11-17(21)5-7-26(13-21)19-18-6-8-27(20(18)24-15-23-19)16-28-9-10-29(2,3)4/h6,8,15,17H,5,7,9-13,16H2,1-4H3/t17-,21-/m1/s1.

What are the key properties of (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile?

(3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile has a molecular weight of 412.61 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-3a-methyl-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carbonitrile is sourced from PubChem (CID 152620993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).