2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide

C41H56N8O3Si — CID 123155970

About 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide

2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide (PubChem CID 123155970) has the molecular formula C41H56N8O3Si and a molecular weight of 737.04 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide
• PubChem CID: 123155970
• Molecular Formula: C41H56N8O3Si
• Molecular Weight: 737.04 g/mol
• Exact Mass: 736.42
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide
• SMILES: CC(C)(C)[Si](C)(C)OCc1cccc(Nc2nccc(-c3ccc(N4CC(O)CC4CCNC(=O)CN4CCN(Cc5ccccc5)CC4)nc3)n2)c1
• InChI: InChI=1S/C41H56N8O3Si/c1-41(2,3)53(4,5)52-30-32-12-9-13-34(24-32)45-40-43-19-17-37(46-40)33-14-15-38(44-26-33)49-28-36(50)25-35(49)16-18-42-39(51)29-48-22-20-47(21-23-48)27-31-10-7-6-8-11-31/h6-15,17,19,24,26,35-36,50H,16,18,20-23,25,27-30H2,1-5H3,(H,42,51)(H,43,45,46)
• InChIKey: AEQYUJQNOXXCNR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 118.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.04
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide?

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide (CID 123155970) is 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide?

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide is CC(C)(C)[Si](C)(C)OCc1cccc(Nc2nccc(-c3ccc(N4CC(O)CC4CCNC(=O)CN4CCN(Cc5ccccc5)CC4)nc3)n2)c1.

What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide?

The InChIKey is AEQYUJQNOXXCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N8O3Si/c1-41(2,3)53(4,5)52-30-32-12-9-13-34(24-32)45-40-43-19-17-37(46-40)33-14-15-38(44-26-33)49-28-36(50)25-35(49)16-18-42-39(51)29-48-22-20-47(21-23-48)27-31-10-7-6-8-11-31/h6-15,17,19,24,26,35-36,50H,16,18,20-23,25,27-30H2,1-5H3,(H,42,51)(H,43,45,46).

What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide?

2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide has a molecular weight of 737.04 g/mol, XLogP of 6.07, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-N-[2-[1-[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]-4-hydroxypyrrolidin-2-yl]ethyl]acetamide is sourced from PubChem (CID 123155970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).