2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide

C34H46FN7O4Si — CID 91080586

IUPAC2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCC(C)(C)[Si](C)(C)OCCN(CCCOc1ccc2cnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)nc2c1)C1CCOC1
InChIInChI=1S/C34H46FN7O4Si/c1-34(2,3)47(4,5)46-17-14-41(29-12-16-44-24-29)13-7-15-45-30-11-10-25-20-36-33(40-31(25)19-30)39-28-21-37-42(22-28)23-32(43)38-27-9-6-8-26(35)18-27/h6,8-11,18-22,29H,7,12-17,23-24H2,1-5H3,(H,38,43)(H,36,39,40)
InChIKeyWVCLMCNDHCGBCX-UHFFFAOYSA-N
MW663.87 g/mol
LogP6.23
Rot. Bonds15

About 2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 91080586) has the molecular formula C34H46FN7O4Si and a molecular weight of 663.87 g/mol. Its IUPAC name is 2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID91080586
Molecular FormulaC34H46FN7O4Si
Molecular Weight663.87 g/mol
Exact Mass663.34
IUPAC Name2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCC(C)(C)[Si](C)(C)OCCN(CCCOc1ccc2cnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)nc2c1)C1CCOC1
InChIInChI=1S/C34H46FN7O4Si/c1-34(2,3)47(4,5)46-17-14-41(29-12-16-44-24-29)13-7-15-45-30-11-10-25-20-36-33(40-31(25)19-30)39-28-21-37-42(22-28)23-32(43)38-27-9-6-8-26(35)18-27/h6,8-11,18-22,29H,7,12-17,23-24H2,1-5H3,(H,38,43)(H,36,39,40)
InChIKeyWVCLMCNDHCGBCX-UHFFFAOYSA-N
XLogP6.23
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.87
LogP ≤ 56.23
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 2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide (CID 91080586) is 2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is CC(C)(C)[Si](C)(C)OCCN(CCCOc1ccc2cnc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)nc2c1)C1CCOC1.
What is the InChIKey of 2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is WVCLMCNDHCGBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN7O4Si/c1-34(2,3)47(4,5)46-17-14-41(29-12-16-44-24-29)13-7-15-45-30-11-10-25-20-36-33(40-31(25)19-30)39-28-21-37-42(22-28)23-32(43)38-27-9-6-8-26(35)18-27/h6,8-11,18-22,29H,7,12-17,23-24H2,1-5H3,(H,38,43)(H,36,39,40).
What are the key properties of 2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 663.87 g/mol, XLogP of 6.23, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(oxolan-3-yl)amino]propoxy]quinazolin-2-yl]amino]pyrazol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 91080586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).