N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide

C29H38Cl2N8O4SSi — CID 68649968

IUPACN-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide
SMILESCc1cnc(N(C[C@@H](CN2CC(O[Si](C)(C)C(C)(C)C)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)S(C)(=O)=O)cn1
InChIInChI=1S/C29H38Cl2N8O4SSi/c1-19-11-33-25(13-32-19)38(44(5,40)41)17-20(14-37-15-21(16-37)43-45(6,7)29(2,3)4)42-28-22-12-36-39(27(22)34-18-35-28)26-23(30)9-8-10-24(26)31/h8-13,18,20-21H,14-17H2,1-7H3/t20-/m1/s1
InChIKeyMRUCDFXFRCUHRU-HXUWFJFHSA-N
MW693.73 g/mol
LogP5.14
Rot. Bonds11

About N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide

N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide (PubChem CID 68649968) has the molecular formula C29H38Cl2N8O4SSi and a molecular weight of 693.73 g/mol. Its IUPAC name is N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide
PubChem CID68649968
Molecular FormulaC29H38Cl2N8O4SSi
Molecular Weight693.73 g/mol
Exact Mass692.19
IUPAC NameN-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide
SMILESCc1cnc(N(C[C@@H](CN2CC(O[Si](C)(C)C(C)(C)C)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)S(C)(=O)=O)cn1
InChIInChI=1S/C29H38Cl2N8O4SSi/c1-19-11-33-25(13-32-19)38(44(5,40)41)17-20(14-37-15-21(16-37)43-45(6,7)29(2,3)4)42-28-22-12-36-39(27(22)34-18-35-28)26-23(30)9-8-10-24(26)31/h8-13,18,20-21H,14-17H2,1-7H3/t20-/m1/s1
InChIKeyMRUCDFXFRCUHRU-HXUWFJFHSA-N
XLogP5.14
TPSA128.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.73
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide?
The IUPAC name of N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide (CID 68649968) is N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide.
What is the SMILES notation for N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide?
The canonical SMILES for N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide is Cc1cnc(N(C[C@@H](CN2CC(O[Si](C)(C)C(C)(C)C)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)S(C)(=O)=O)cn1.
What is the InChIKey of N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide?
The InChIKey is MRUCDFXFRCUHRU-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H38Cl2N8O4SSi/c1-19-11-33-25(13-32-19)38(44(5,40)41)17-20(14-37-15-21(16-37)43-45(6,7)29(2,3)4)42-28-22-12-36-39(27(22)34-18-35-28)26-23(30)9-8-10-24(26)31/h8-13,18,20-21H,14-17H2,1-7H3/t20-/m1/s1.
What are the key properties of N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide?
N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide has a molecular weight of 693.73 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[1-(2,6-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypropyl]-N-(5-methylpyrazin-2-yl)methanesulfonamide is sourced from PubChem (CID 68649968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).