tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate

C27H41N7O4Si — CID 171795721

About tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 171795721) has the molecular formula C27H41N7O4Si and a molecular weight of 555.76 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 171795721
• Molecular Formula: C27H41N7O4Si
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.30
• IUPAC Name: tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate
• SMILES: COc1nc(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccn2)nc2c1ccn2COCC[Si](C)(C)C
• InChI: InChI=1S/C27H41N7O4Si/c1-27(2,3)38-26(35)33-14-12-32(13-15-33)20-8-10-28-22(18-20)29-25-30-23-21(24(31-25)36-4)9-11-34(23)19-37-16-17-39(5,6)7/h8-11,18H,12-17,19H2,1-7H3,(H,28,29,30,31)
• InChIKey: DKLGYUODUCENIY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 171795721) is tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate is COc1nc(Nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccn2)nc2c1ccn2COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate?

The InChIKey is DKLGYUODUCENIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O4Si/c1-27(2,3)38-26(35)33-14-12-32(13-15-33)20-8-10-28-22(18-20)29-25-30-23-21(24(31-25)36-4)9-11-34(23)19-37-16-17-39(5,6)7/h8-11,18H,12-17,19H2,1-7H3,(H,28,29,30,31).

What are the key properties of tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 555.76 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 171795721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).