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

C36H50FN7O4SSi — CID 153289197

IUPACN-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1cn(COCC[Si](C)(C)C)c2c(NC(=O)C(C)N3C[C@H](C)N(C)[C@@H](C)C3)cccc12
InChIInChI=1S/C36H50FN7O4SSi/c1-23-18-38-36(40-29-13-11-15-31(32(29)37)49(6,46)47)41-33(23)28-21-44(22-48-16-17-50(7,8)9)34-27(28)12-10-14-30(34)39-35(45)26(4)43-19-24(2)42(5)25(3)20-43/h10-15,18,21,24-26H,16-17,19-20,22H2,1-9H3,(H,39,45)(H,38,40,41)/t24-,25-,26?/m0/s1
InChIKeyMCEZWDBXUQNBRS-NPGWBMRXSA-N
MW723.99 g/mol
LogP6.36
Rot. Bonds12

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

N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide (PubChem CID 153289197) has the molecular formula C36H50FN7O4SSi and a molecular weight of 723.99 g/mol. Its IUPAC name is N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide
PubChem CID153289197
Molecular FormulaC36H50FN7O4SSi
Molecular Weight723.99 g/mol
Exact Mass723.34
IUPAC NameN-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1cn(COCC[Si](C)(C)C)c2c(NC(=O)C(C)N3C[C@H](C)N(C)[C@@H](C)C3)cccc12
InChIInChI=1S/C36H50FN7O4SSi/c1-23-18-38-36(40-29-13-11-15-31(32(29)37)49(6,46)47)41-33(23)28-21-44(22-48-16-17-50(7,8)9)34-27(28)12-10-14-30(34)39-35(45)26(4)43-19-24(2)42(5)25(3)20-43/h10-15,18,21,24-26H,16-17,19-20,22H2,1-9H3,(H,39,45)(H,38,40,41)/t24-,25-,26?/m0/s1
InChIKeyMCEZWDBXUQNBRS-NPGWBMRXSA-N
XLogP6.36
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.99
LogP ≤ 56.36
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide?
The IUPAC name of N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide (CID 153289197) is N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide?
The canonical SMILES for N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1cn(COCC[Si](C)(C)C)c2c(NC(=O)C(C)N3C[C@H](C)N(C)[C@@H](C)C3)cccc12.
What is the InChIKey of N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide?
The InChIKey is MCEZWDBXUQNBRS-NPGWBMRXSA-N. The full InChI is InChI=1S/C36H50FN7O4SSi/c1-23-18-38-36(40-29-13-11-15-31(32(29)37)49(6,46)47)41-33(23)28-21-44(22-48-16-17-50(7,8)9)34-27(28)12-10-14-30(34)39-35(45)26(4)43-19-24(2)42(5)25(3)20-43/h10-15,18,21,24-26H,16-17,19-20,22H2,1-9H3,(H,39,45)(H,38,40,41)/t24-,25-,26?/m0/s1.
What are the key properties of N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide?
N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide has a molecular weight of 723.99 g/mol, XLogP of 6.36, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1-(2-trimethylsilylethoxymethyl)indol-7-yl]-2-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]propanamide is sourced from PubChem (CID 153289197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).