tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane

C61H93N15O5Si2 — CID 158012376

About tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane

tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane (PubChem CID 158012376) has the molecular formula C61H93N15O5Si2 and a molecular weight of 1172.69 g/mol. Its IUPAC name is tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane
• PubChem CID: 158012376
• Molecular Formula: C61H93N15O5Si2
• Molecular Weight: 1172.69 g/mol
• Exact Mass: 1171.70
• IUPAC Name: tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane
• SMILES: C.C1CCOC1.CC(C)(C)OC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCCCC5)C4)c3)ncnc21
• InChI: InChI=1S/C30H44N8O3Si.C26H37N7OSi.C4H8O.CH4/c1-29(2,3)41-28(39)35-12-7-24(8-13-35)37-19-30(20-37,10-11-31)38-18-23(17-34-38)26-25-9-14-36(27(25)33-21-32-26)22-40-15-16-42(4,5)6;1-35(2,3)14-13-34-20-31-12-9-23-24(28-19-29-25(23)31)21-15-30-33(16-21)26(10-11-27)17-32(18-26)22-7-5-4-6-8-22;1-2-4-5-3-1;/h9,14,17-18,21,24H,7-8,10,12-13,15-16,19-20,22H2,1-6H3;9,12,15-16,19,22H,4-8,10,13-14,17-18,20H2,1-3H3;1-4H2;1H4
• InChIKey: FFAWWDWNXWCMRC-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 208.35 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.69
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane?

The IUPAC name of tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane (CID 158012376) is tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane.

What is the SMILES notation for tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane?

The canonical SMILES for tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane is C.C1CCOC1.CC(C)(C)OC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(C5CCCCC5)C4)c3)ncnc21.

What is the InChIKey of tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane?

The InChIKey is FFAWWDWNXWCMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O3Si.C26H37N7OSi.C4H8O.CH4/c1-29(2,3)41-28(39)35-12-7-24(8-13-35)37-19-30(20-37,10-11-31)38-18-23(17-34-38)26-25-9-14-36(27(25)33-21-32-26)22-40-15-16-42(4,5)6;1-35(2,3)14-13-34-20-31-12-9-23-24(28-19-29-25(23)31)21-15-30-33(16-21)26(10-11-27)17-32(18-26)22-7-5-4-6-8-22;1-2-4-5-3-1;/h9,14,17-18,21,24H,7-8,10,12-13,15-16,19-20,22H2,1-6H3;9,12,15-16,19,22H,4-8,10,13-14,17-18,20H2,1-3H3;1-4H2;1H4.

What are the key properties of tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane?

tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane has a molecular weight of 1172.69 g/mol, XLogP of 11.23, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate;2-[1-cyclohexyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;oxolane is sourced from PubChem (CID 158012376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).