2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C26H39N7O4Si — CID 166528031

About 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166528031) has the molecular formula C26H39N7O4Si and a molecular weight of 541.73 g/mol. Its IUPAC name is 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 166528031
• Molecular Formula: C26H39N7O4Si
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.28
• IUPAC Name: 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
• SMILES: COC[C@H](C)n1c(C#N)cc2cnc(Nc3cn(CCO[Si](C)(C)C(C)(C)C)nc3O[C@@H]3CCOC3)nc21
• InChI: InChI=1S/C26H39N7O4Si/c1-18(16-34-5)33-20(13-27)12-19-14-28-25(30-23(19)33)29-22-15-32(9-11-36-38(6,7)26(2,3)4)31-24(22)37-21-8-10-35-17-21/h12,14-15,18,21H,8-11,16-17H2,1-7H3,(H,28,29,30)/t18-,21+/m0/s1
• InChIKey: JBGSGLFPAVUZBG-GHTZIAJQSA-N
• XLogP: 4.64
• TPSA: 121.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.73
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166528031) is 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is COC[C@H](C)n1c(C#N)cc2cnc(Nc3cn(CCO[Si](C)(C)C(C)(C)C)nc3O[C@@H]3CCOC3)nc21.

What is the InChIKey of 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is JBGSGLFPAVUZBG-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H39N7O4Si/c1-18(16-34-5)33-20(13-27)12-19-14-28-25(30-23(19)33)29-22-15-32(9-11-36-38(6,7)26(2,3)4)31-24(22)37-21-8-10-35-17-21/h12,14-15,18,21H,8-11,16-17H2,1-7H3,(H,28,29,30)/t18-,21+/m0/s1.

What are the key properties of 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?

2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 541.73 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(3R)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-[(2S)-1-methoxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166528031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).