7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one

C30H36F6N8O4Si — CID 174145547

IUPAC7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one
SMILES[2H]C([2H])([2H])OCC(CCCn1cnc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C30H36F6N8O4Si/c1-47-14-17(41-23-13-40-44(16-48-8-9-49(2,3)4)29(46)24(23)30(34,35)36)6-5-7-43-15-39-22-11-18(21(31)10-19(22)28(43)45)27-38-12-20(25(32)33)26(37)42-27/h10-13,15,17,25,41H,5-9,14,16H2,1-4H3,(H2,37,38,42)/i1D3
InChIKeyIDCJZWZQVGNDJL-FIBGUPNXSA-N
MW717.76 g/mol
LogP5.31
Rot. Bonds16

About 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one

7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one (PubChem CID 174145547) has the molecular formula C30H36F6N8O4Si and a molecular weight of 717.76 g/mol. Its IUPAC name is 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one.

Molecular Properties

Compound Name7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one
PubChem CID174145547
Molecular FormulaC30H36F6N8O4Si
Molecular Weight717.76 g/mol
Exact Mass717.27
IUPAC Name7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one
SMILES[2H]C([2H])([2H])OCC(CCCn1cnc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C30H36F6N8O4Si/c1-47-14-17(41-23-13-40-44(16-48-8-9-49(2,3)4)29(46)24(23)30(34,35)36)6-5-7-43-15-39-22-11-18(21(31)10-19(22)28(43)45)27-38-12-20(25(32)33)26(37)42-27/h10-13,15,17,25,41H,5-9,14,16H2,1-4H3,(H2,37,38,42)/i1D3
InChIKeyIDCJZWZQVGNDJL-FIBGUPNXSA-N
XLogP5.31
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.76
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one?
The IUPAC name of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one (CID 174145547) is 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one.
What is the SMILES notation for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one?
The canonical SMILES for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one is [2H]C([2H])([2H])OCC(CCCn1cnc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.
What is the InChIKey of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one?
The InChIKey is IDCJZWZQVGNDJL-FIBGUPNXSA-N. The full InChI is InChI=1S/C30H36F6N8O4Si/c1-47-14-17(41-23-13-40-44(16-48-8-9-49(2,3)4)29(46)24(23)30(34,35)36)6-5-7-43-15-39-22-11-18(21(31)10-19(22)28(43)45)27-38-12-20(25(32)33)26(37)42-27/h10-13,15,17,25,41H,5-9,14,16H2,1-4H3,(H2,37,38,42)/i1D3.
What are the key properties of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one?
7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one has a molecular weight of 717.76 g/mol, XLogP of 5.31, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]quinazolin-4-one is sourced from PubChem (CID 174145547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).