2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide

C35H48FN7O4SSi — CID 153289173

IUPAC2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1cn(COCC[Si](C)(C)C)c2c(NC(=O)C(C)N3CCN(C)C[C@@H]3C)cccc12
InChIInChI=1S/C35H48FN7O4SSi/c1-23-19-37-35(39-28-12-10-14-30(31(28)36)48(5,45)46)40-32(23)27-21-42(22-47-17-18-49(6,7)8)33-26(27)11-9-13-29(33)38-34(44)25(3)43-16-15-41(4)20-24(43)2/h9-14,19,21,24-25H,15-18,20,22H2,1-8H3,(H,38,44)(H,37,39,40)/t24-,25?/m0/s1
InChIKeyJORHKNIJZBHEHV-SKCDSABHSA-N
MW709.97 g/mol
LogP5.97
Rot. Bonds12

About 2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide

2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide (PubChem CID 153289173) has the molecular formula C35H48FN7O4SSi and a molecular weight of 709.97 g/mol. Its IUPAC name is 2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide.

Molecular Properties

Compound Name2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide
PubChem CID153289173
Molecular FormulaC35H48FN7O4SSi
Molecular Weight709.97 g/mol
Exact Mass709.32
IUPAC Name2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1cn(COCC[Si](C)(C)C)c2c(NC(=O)C(C)N3CCN(C)C[C@@H]3C)cccc12
InChIInChI=1S/C35H48FN7O4SSi/c1-23-19-37-35(39-28-12-10-14-30(31(28)36)48(5,45)46)40-32(23)27-21-42(22-47-17-18-49(6,7)8)33-26(27)11-9-13-29(33)38-34(44)25(3)43-16-15-41(4)20-24(43)2/h9-14,19,21,24-25H,15-18,20,22H2,1-8H3,(H,38,44)(H,37,39,40)/t24-,25?/m0/s1
InChIKeyJORHKNIJZBHEHV-SKCDSABHSA-N
XLogP5.97
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.97
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide?
The IUPAC name of 2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide (CID 153289173) is 2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide.
What is the SMILES notation for 2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide?
The canonical SMILES for 2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1cn(COCC[Si](C)(C)C)c2c(NC(=O)C(C)N3CCN(C)C[C@@H]3C)cccc12.
What is the InChIKey of 2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide?
The InChIKey is JORHKNIJZBHEHV-SKCDSABHSA-N. The full InChI is InChI=1S/C35H48FN7O4SSi/c1-23-19-37-35(39-28-12-10-14-30(31(28)36)48(5,45)46)40-32(23)27-21-42(22-47-17-18-49(6,7)8)33-26(27)11-9-13-29(33)38-34(44)25(3)43-16-15-41(4)20-24(43)2/h9-14,19,21,24-25H,15-18,20,22H2,1-8H3,(H,38,44)(H,37,39,40)/t24-,25?/m0/s1.
What are the key properties of 2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide?
2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide has a molecular weight of 709.97 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]propanamide is sourced from PubChem (CID 153289173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).