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

C43H56N14O3Si — CID 69325356

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

tert-butyl 4-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 69325356) has the molecular formula C43H56N14O3Si and a molecular weight of 845.10 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: tert-butyl 4-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
• PubChem CID: 69325356
• Molecular Formula: C43H56N14O3Si
• Molecular Weight: 845.10 g/mol
• Exact Mass: 844.44
• IUPAC Name: tert-butyl 4-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
• SMILES: CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)CC1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCNCC1
• InChI: InChI=1S/C27H39N7O3Si.C16H17N7/c1-26(2,3)37-25(35)32-13-9-27(8-11-28,10-14-32)34-18-21(17-31-34)23-22-7-12-33(24(22)30-19-29-23)20-36-15-16-38(4,5)6;17-5-2-16(3-7-18-8-4-16)23-10-12(9-22-23)14-13-1-6-19-15(13)21-11-20-14/h7,12,17-19H,8-10,13-16,20H2,1-6H3;1,6,9-11,18H,2-4,7-8H2,(H,19,20,21)
• InChIKey: YLXPJBLUNILMEJ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 206.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.10
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile?

The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile (CID 69325356) is tert-butyl 4-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile.

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

The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)CC1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCNCC1.

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

The InChIKey is YLXPJBLUNILMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O3Si.C16H17N7/c1-26(2,3)37-25(35)32-13-9-27(8-11-28,10-14-32)34-18-21(17-31-34)23-22-7-12-33(24(22)30-19-29-23)20-36-15-16-38(4,5)6;17-5-2-16(3-7-18-8-4-16)23-10-12(9-22-23)14-13-1-6-19-15(13)21-11-20-14/h7,12,17-19H,8-10,13-16,20H2,1-6H3;1,6,9-11,18H,2-4,7-8H2,(H,19,20,21).

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

tert-butyl 4-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile has a molecular weight of 845.10 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(cyanomethyl)-4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 69325356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).