1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid

C29H42ClN7O5SSi — CID 67053563

IUPAC1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid
SMILESCCCS(=O)(=O)Nc1cccc(-c2c(-c3ccnc(NCC(C)NC(=O)O)n3)nc(C3CC3)n2COCC[Si](C)(C)C)c1Cl
InChIInChI=1S/C29H42ClN7O5SSi/c1-6-15-43(40,41)36-22-9-7-8-21(24(22)30)26-25(23-12-13-31-28(34-23)32-17-19(2)33-29(38)39)35-27(20-10-11-20)37(26)18-42-14-16-44(3,4)5/h7-9,12-13,19-20,33,36H,6,10-11,14-18H2,1-5H3,(H,38,39)(H,31,32,34)
InChIKeyKBAVNXUTRXLWND-UHFFFAOYSA-N
MW664.31 g/mol
LogP6.07
Rot. Bonds16

About 1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid

1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid (PubChem CID 67053563) has the molecular formula C29H42ClN7O5SSi and a molecular weight of 664.31 g/mol. Its IUPAC name is 1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid
PubChem CID67053563
Molecular FormulaC29H42ClN7O5SSi
Molecular Weight664.31 g/mol
Exact Mass663.24
IUPAC Name1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid
SMILESCCCS(=O)(=O)Nc1cccc(-c2c(-c3ccnc(NCC(C)NC(=O)O)n3)nc(C3CC3)n2COCC[Si](C)(C)C)c1Cl
InChIInChI=1S/C29H42ClN7O5SSi/c1-6-15-43(40,41)36-22-9-7-8-21(24(22)30)26-25(23-12-13-31-28(34-23)32-17-19(2)33-29(38)39)35-27(20-10-11-20)37(26)18-42-14-16-44(3,4)5/h7-9,12-13,19-20,33,36H,6,10-11,14-18H2,1-5H3,(H,38,39)(H,31,32,34)
InChIKeyKBAVNXUTRXLWND-UHFFFAOYSA-N
XLogP6.07
TPSA160.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.31
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?
The IUPAC name of 1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid (CID 67053563) is 1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid.
What is the SMILES notation for 1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?
The canonical SMILES for 1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid is CCCS(=O)(=O)Nc1cccc(-c2c(-c3ccnc(NCC(C)NC(=O)O)n3)nc(C3CC3)n2COCC[Si](C)(C)C)c1Cl.
What is the InChIKey of 1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?
The InChIKey is KBAVNXUTRXLWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClN7O5SSi/c1-6-15-43(40,41)36-22-9-7-8-21(24(22)30)26-25(23-12-13-31-28(34-23)32-17-19(2)33-29(38)39)35-27(20-10-11-20)37(26)18-42-14-16-44(3,4)5/h7-9,12-13,19-20,33,36H,6,10-11,14-18H2,1-5H3,(H,38,39)(H,31,32,34).
What are the key properties of 1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid?
1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid has a molecular weight of 664.31 g/mol, XLogP of 6.07, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[2-chloro-3-(propylsulfonylamino)phenyl]-2-cyclopropyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]amino]propan-2-ylcarbamic acid is sourced from PubChem (CID 67053563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).