6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine

C26H29F3N4O2Si — CID 170672739

IUPAC6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(C#C[Si](C)(C)C)c3F)c2cc1OC1CCN(C)CC1(F)F
InChIInChI=1S/C26H29F3N4O2Si/c1-33-11-9-23(26(28,29)15-33)35-22-13-18-20(14-21(22)34-2)30-16-31-25(18)32-19-8-6-7-17(24(19)27)10-12-36(3,4)5/h6-8,13-14,16,23H,9,11,15H2,1-5H3,(H,30,31,32)
InChIKeyCJWWYJHJTVLCQZ-UHFFFAOYSA-N
MW514.62 g/mol
LogP5.47
Rot. Bonds5

About 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine

6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine (PubChem CID 170672739) has the molecular formula C26H29F3N4O2Si and a molecular weight of 514.62 g/mol. Its IUPAC name is 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine
PubChem CID170672739
Molecular FormulaC26H29F3N4O2Si
Molecular Weight514.62 g/mol
Exact Mass514.20
IUPAC Name6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(C#C[Si](C)(C)C)c3F)c2cc1OC1CCN(C)CC1(F)F
InChIInChI=1S/C26H29F3N4O2Si/c1-33-11-9-23(26(28,29)15-33)35-22-13-18-20(14-21(22)34-2)30-16-31-25(18)32-19-8-6-7-17(24(19)27)10-12-36(3,4)5/h6-8,13-14,16,23H,9,11,15H2,1-5H3,(H,30,31,32)
InChIKeyCJWWYJHJTVLCQZ-UHFFFAOYSA-N
XLogP5.47
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 137455759
6-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 174175225
6-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2-fluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine
CID 137455775
6-[(4S)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]oxy-N-(3-ethynyl-2,4-difluorophenyl)-7-(trideuteriomethoxy)quinazolin-4-amine
CID 137455766
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
tert-butyl (3R)-3-[4-[2-fluoro-3-(2-trimethylsilylethynyl)anilino]quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538835
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(2,3-difluorophenyl)-6-methoxyquinazolin-4-amine
CID 58617000
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(3R)-1-methylpyrrolidin-3-yl]methyl]quinazolin-4-amine
CID 70870422
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine (CID 170672739) is 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3cccc(C#C[Si](C)(C)C)c3F)c2cc1OC1CCN(C)CC1(F)F.
What is the InChIKey of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine?
The InChIKey is CJWWYJHJTVLCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2Si/c1-33-11-9-23(26(28,29)15-33)35-22-13-18-20(14-21(22)34-2)30-16-31-25(18)32-19-8-6-7-17(24(19)27)10-12-36(3,4)5/h6-8,13-14,16,23H,9,11,15H2,1-5H3,(H,30,31,32).
What are the key properties of 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine?
6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine has a molecular weight of 514.62 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 170672739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).