ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol

C40H58N12O5Si2 — CID 165090682

About ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol

ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol (PubChem CID 165090682) has the molecular formula C40H58N12O5Si2 and a molecular weight of 843.15 g/mol. Its IUPAC name is ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol.

Molecular Properties

• Compound Name: ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol
• PubChem CID: 165090682
• Molecular Formula: C40H58N12O5Si2
• Molecular Weight: 843.15 g/mol
• Exact Mass: 842.42
• IUPAC Name: ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol
• SMILES: CCOC(=O)c1n[nH]c2c1CN(c1ncnc3c1ccn3COCC[Si](C)(C)C)CC2.C[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(CO)c4C3)ncnc21
• InChI: InChI=1S/C21H30N6O3Si.C19H28N6O2Si/c1-5-30-21(28)18-16-12-26(9-7-17(16)24-25-18)19-15-6-8-27(20(15)23-13-22-19)14-29-10-11-31(2,3)4;1-28(2,3)9-8-27-13-25-6-4-14-18(20-12-21-19(14)25)24-7-5-16-15(10-24)17(11-26)23-22-16/h6,8,13H,5,7,9-12,14H2,1-4H3,(H,24,25);4,6,12,26H,5,7-11,13H2,1-3H3,(H,22,23)
• InChIKey: WQKSUFIYXUTKIR-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 190.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.15
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol?

The IUPAC name of ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol (CID 165090682) is ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol.

What is the SMILES notation for ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol?

The canonical SMILES for ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol is CCOC(=O)c1n[nH]c2c1CN(c1ncnc3c1ccn3COCC[Si](C)(C)C)CC2.C[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(CO)c4C3)ncnc21.

What is the InChIKey of ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol?

The InChIKey is WQKSUFIYXUTKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3Si.C19H28N6O2Si/c1-5-30-21(28)18-16-12-26(9-7-17(16)24-25-18)19-15-6-8-27(20(15)23-13-22-19)14-29-10-11-31(2,3)4;1-28(2,3)9-8-27-13-25-6-4-14-18(20-12-21-19(14)25)24-7-5-16-15(10-24)17(11-26)23-22-16/h6,8,13H,5,7,9-12,14H2,1-4H3,(H,24,25);4,6,12,26H,5,7-11,13H2,1-3H3,(H,22,23).

What are the key properties of ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol?

ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol has a molecular weight of 843.15 g/mol, XLogP of 5.73, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate;[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanol is sourced from PubChem (CID 165090682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).