3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide

C29H35ClN8O3Si — CID 91155844

IUPAC3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide
SMILES[H]/N=C/c1c(Nc2ccccc2Cl)ncnc1OC(CN1CC(O[Si](C)(C)C(C)(C)C)C1)C(=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C29H35ClN8O3Si/c1-29(2,3)42(4,5)41-20-15-38(16-20)17-24(27(39)37-25-11-10-19(12-31)14-33-25)40-28-21(13-32)26(34-18-35-28)36-23-9-7-6-8-22(23)30/h6-11,13-14,18,20,24,32H,15-17H2,1-5H3,(H,33,37,39)(H,34,35,36)/b32-13+
InChIKeyVEDPWWLNVFDDPP-JJKQSNDFSA-N
MW607.19 g/mol
LogP5.23
Rot. Bonds11

About 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide

3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide (PubChem CID 91155844) has the molecular formula C29H35ClN8O3Si and a molecular weight of 607.19 g/mol. Its IUPAC name is 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide
PubChem CID91155844
Molecular FormulaC29H35ClN8O3Si
Molecular Weight607.19 g/mol
Exact Mass606.23
IUPAC Name3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide
SMILES[H]/N=C/c1c(Nc2ccccc2Cl)ncnc1OC(CN1CC(O[Si](C)(C)C(C)(C)C)C1)C(=O)Nc1ccc(C#N)cn1
InChIInChI=1S/C29H35ClN8O3Si/c1-29(2,3)42(4,5)41-20-15-38(16-20)17-24(27(39)37-25-11-10-19(12-31)14-33-25)40-28-21(13-32)26(34-18-35-28)36-23-9-7-6-8-22(23)30/h6-11,13-14,18,20,24,32H,15-17H2,1-5H3,(H,33,37,39)(H,34,35,36)/b32-13+
InChIKeyVEDPWWLNVFDDPP-JJKQSNDFSA-N
XLogP5.23
TPSA149.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.19
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide?
The IUPAC name of 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide (CID 91155844) is 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide?
The canonical SMILES for 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide is [H]/N=C/c1c(Nc2ccccc2Cl)ncnc1OC(CN1CC(O[Si](C)(C)C(C)(C)C)C1)C(=O)Nc1ccc(C#N)cn1.
What is the InChIKey of 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide?
The InChIKey is VEDPWWLNVFDDPP-JJKQSNDFSA-N. The full InChI is InChI=1S/C29H35ClN8O3Si/c1-29(2,3)42(4,5)41-20-15-38(16-20)17-24(27(39)37-25-11-10-19(12-31)14-33-25)40-28-21(13-32)26(34-18-35-28)36-23-9-7-6-8-22(23)30/h6-11,13-14,18,20,24,32H,15-17H2,1-5H3,(H,33,37,39)(H,34,35,36)/b32-13+.
What are the key properties of 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide?
3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide has a molecular weight of 607.19 g/mol, XLogP of 5.23, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]-2-[6-(2-chloroanilino)-5-methanimidoylpyrimidin-4-yl]oxy-N-(5-cyano-2-pyridinyl)propanamide is sourced from PubChem (CID 91155844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).