3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid

C29H38Cl2N8O6SSi — CID 87530423

IUPAC3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cnc(NC(=O)C(CN2CC(O[Si](C)(C)C(C)(C)C)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)cn1
InChIInChI=1S/C28H34Cl2N8O3Si.CH4O3S/c1-17-10-32-23(12-31-17)36-26(39)22(15-37-13-18(14-37)41-42(5,6)28(2,3)4)40-27-19-11-35-38(25(19)33-16-34-27)24-20(29)8-7-9-21(24)30;1-5(2,3)4/h7-12,16,18,22H,13-15H2,1-6H3,(H,32,36,39);1H3,(H,2,3,4)
InChIKeyVSMLWLNNQPLLRB-UHFFFAOYSA-N
MW725.73 g/mol
LogP4.82
Rot. Bonds9

About 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid

3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid (PubChem CID 87530423) has the molecular formula C29H38Cl2N8O6SSi and a molecular weight of 725.73 g/mol. Its IUPAC name is 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid.

Molecular Properties

Compound Name3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid
PubChem CID87530423
Molecular FormulaC29H38Cl2N8O6SSi
Molecular Weight725.73 g/mol
Exact Mass724.18
IUPAC Name3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cnc(NC(=O)C(CN2CC(O[Si](C)(C)C(C)(C)C)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)cn1
InChIInChI=1S/C28H34Cl2N8O3Si.CH4O3S/c1-17-10-32-23(12-31-17)36-26(39)22(15-37-13-18(14-37)41-42(5,6)28(2,3)4)40-27-19-11-35-38(25(19)33-16-34-27)24-20(29)8-7-9-21(24)30;1-5(2,3)4/h7-12,16,18,22H,13-15H2,1-6H3,(H,32,36,39);1H3,(H,2,3,4)
InChIKeyVSMLWLNNQPLLRB-UHFFFAOYSA-N
XLogP4.82
TPSA174.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.73
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid?
The IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid (CID 87530423) is 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid.
What is the SMILES notation for 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid?
The canonical SMILES for 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid is CS(=O)(=O)O.Cc1cnc(NC(=O)C(CN2CC(O[Si](C)(C)C(C)(C)C)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)cn1.
What is the InChIKey of 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid?
The InChIKey is VSMLWLNNQPLLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N8O3Si.CH4O3S/c1-17-10-32-23(12-31-17)36-26(39)22(15-37-13-18(14-37)41-42(5,6)28(2,3)4)40-27-19-11-35-38(25(19)33-16-34-27)24-20(29)8-7-9-21(24)30;1-5(2,3)4/h7-12,16,18,22H,13-15H2,1-6H3,(H,32,36,39);1H3,(H,2,3,4).
What are the key properties of 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid?
3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid has a molecular weight of 725.73 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-N-(5-methylpyrazin-2-yl)propanamide;methanesulfonic acid is sourced from PubChem (CID 87530423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).