3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one

C24H17F2N7O2 — CID 158444409

IUPAC3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one
SMILESC=C(F)C(=O)Cc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1F
InChIInChI=1S/C24H17F2N7O2/c1-13-5-16(3-4-21(13)35-23-9-22-32-30-12-33(22)11-29-23)31-24-17-6-15(7-20(34)14(2)25)18(26)8-19(17)27-10-28-24/h3-6,8-12H,2,7H2,1H3,(H,27,28,31)
InChIKeyIYFQFNBYRZQEHX-UHFFFAOYSA-N
MW473.44 g/mol
LogP4.65
Rot. Bonds7

About 3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one

3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one (PubChem CID 158444409) has the molecular formula C24H17F2N7O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is 3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one.

Molecular Properties

Compound Name3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one
PubChem CID158444409
Molecular FormulaC24H17F2N7O2
Molecular Weight473.44 g/mol
Exact Mass473.14
IUPAC Name3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one
SMILESC=C(F)C(=O)Cc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1F
InChIInChI=1S/C24H17F2N7O2/c1-13-5-16(3-4-21(13)35-23-9-22-32-30-12-33(22)11-29-23)31-24-17-6-15(7-20(34)14(2)25)18(26)8-19(17)27-10-28-24/h3-6,8-12H,2,7H2,1H3,(H,27,28,31)
InChIKeyIYFQFNBYRZQEHX-UHFFFAOYSA-N
XLogP4.65
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide
CID 137376541
(E)-4-(dimethylamino)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide
CID 137376586
(E)-3-[(2R)-1-methylpyrrolidin-2-yl]-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
CID 137376670
N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide
CID 137376693
(E)-N-[3-cyano-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 137535296
(E)-N-[3-cyano-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 168271897
N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
CID 168276509
N-[(E)-3-[3-cyano-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinolin-6-yl]prop-2-enyl]-2-methoxyacetamide
CID 168291364
4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555953
4-ethoxy-2-(4-fluorophenyl)-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)quinoline-7-carboxamide
CID 122431385
4-ethoxy-2-(4-fluoro-2-methoxyphenyl)-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)quinoline-7-carboxamide
CID 134164626
4-ethoxy-2-(4-fluorophenyl)-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)quinoline-7-carboxamide
CID 134164643

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?
The IUPAC name of 3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one (CID 158444409) is 3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one.
What is the SMILES notation for 3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?
The canonical SMILES for 3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one is C=C(F)C(=O)Cc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1F.
What is the InChIKey of 3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?
The InChIKey is IYFQFNBYRZQEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N7O2/c1-13-5-16(3-4-21(13)35-23-9-22-32-30-12-33(22)11-29-23)31-24-17-6-15(7-20(34)14(2)25)18(26)8-19(17)27-10-28-24/h3-6,8-12H,2,7H2,1H3,(H,27,28,31).
What are the key properties of 3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one?
3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one has a molecular weight of 473.44 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[7-fluoro-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one is sourced from PubChem (CID 158444409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).