N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

C34H51N9O3Si — CID 140779904

About N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (PubChem CID 140779904) has the molecular formula C34H51N9O3Si and a molecular weight of 661.93 g/mol. Its IUPAC name is N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
• PubChem CID: 140779904
• Molecular Formula: C34H51N9O3Si
• Molecular Weight: 661.93 g/mol
• Exact Mass: 661.39
• IUPAC Name: N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
• SMILES: CCC(C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)cn(CCOCC[Si](C)(C)C)c12)N1CCN(C)CC1
• InChI: InChI=1S/C34H51N9O3Si/c1-9-29(42-15-13-40(3)14-16-42)32(44)36-27-12-10-11-25-26(22-43(31(25)27)17-18-46-19-20-47(6,7)8)30-24(2)21-35-34(38-30)37-28-23-41(4)39-33(28)45-5/h10-12,21-23,29H,9,13-20H2,1-8H3,(H,36,44)(H,35,37,38)
• InChIKey: MCPUCBSERISXLW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 114.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.93
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?

The IUPAC name of N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (CID 140779904) is N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.

What is the SMILES notation for N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?

The canonical SMILES for N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is CCC(C(=O)Nc1cccc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)cn(CCOCC[Si](C)(C)C)c12)N1CCN(C)CC1.

What is the InChIKey of N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?

The InChIKey is MCPUCBSERISXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N9O3Si/c1-9-29(42-15-13-40(3)14-16-42)32(44)36-27-12-10-11-25-26(22-43(31(25)27)17-18-46-19-20-47(6,7)8)30-24(2)21-35-34(38-30)37-28-23-41(4)39-33(28)45-5/h10-12,21-23,29H,9,13-20H2,1-8H3,(H,36,44)(H,35,37,38).

What are the key properties of N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?

N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 661.93 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1-[2-(2-trimethylsilylethoxy)ethyl]indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 140779904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).