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

C21H30N6O3Si — CID 164739901

IUPACethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CN(c1ncnc3c1ccn3COCC[Si](C)(C)C)CC2
InChIInChI=1S/C21H30N6O3Si/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/h6,8,13H,5,7,9-12,14H2,1-4H3,(H,24,25)
InChIKeyQGEVBSJKNNRGRL-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.21
Rot. Bonds8

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

ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 164739901) has the molecular formula C21H30N6O3Si and a molecular weight of 442.60 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.

Molecular Properties

Compound Nameethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID164739901
Molecular FormulaC21H30N6O3Si
Molecular Weight442.60 g/mol
Exact Mass442.21
IUPAC Nameethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CN(c1ncnc3c1ccn3COCC[Si](C)(C)C)CC2
InChIInChI=1S/C21H30N6O3Si/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/h6,8,13H,5,7,9-12,14H2,1-4H3,(H,24,25)
InChIKeyQGEVBSJKNNRGRL-UHFFFAOYSA-N
XLogP3.21
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate with MolForge

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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?
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 (CID 164739901) is ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.
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?
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 is CCOC(=O)c1n[nH]c2c1CN(c1ncnc3c1ccn3COCC[Si](C)(C)C)CC2.
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?
The InChIKey is QGEVBSJKNNRGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3Si/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/h6,8,13H,5,7,9-12,14H2,1-4H3,(H,24,25).
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?
ethyl 5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 164739901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).