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

C24H18FN7O2 — CID 157070190

IUPAC3-fluoro-1-[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)Cc1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1
InChIInChI=1S/C24H18FN7O2/c1-14-7-17(4-6-21(14)34-23-10-22-31-29-13-32(22)12-28-23)30-24-18-8-16(9-20(33)15(2)25)3-5-19(18)26-11-27-24/h3-8,10-13H,2,9H2,1H3,(H,26,27,30)
InChIKeyACIKXHCMFLRJCN-UHFFFAOYSA-N
MW455.45 g/mol
LogP4.51
Rot. Bonds7

About 3-fluoro-1-[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-[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 157070190) has the molecular formula C24H18FN7O2 and a molecular weight of 455.45 g/mol. Its IUPAC name is 3-fluoro-1-[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-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one
PubChem CID157070190
Molecular FormulaC24H18FN7O2
Molecular Weight455.45 g/mol
Exact Mass455.15
IUPAC Name3-fluoro-1-[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)Cc1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1
InChIInChI=1S/C24H18FN7O2/c1-14-7-17(4-6-21(14)34-23-10-22-31-29-13-32(22)12-28-23)30-24-18-8-16(9-20(33)15(2)25)3-5-19(18)26-11-27-24/h3-8,10-13H,2,9H2,1H3,(H,26,27,30)
InChIKeyACIKXHCMFLRJCN-UHFFFAOYSA-N
XLogP4.51
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.51
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

Tucatinib
CID 51039094
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
3-[2-(Benzyloxy)-8-Methylquinolin-6-Yl]-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 73441665
3-(2-Ethoxyquinolin-6-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155563334
(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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[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-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one (CID 157070190) is 3-fluoro-1-[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-[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-[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)Cc1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1.
What is the InChIKey of 3-fluoro-1-[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 ACIKXHCMFLRJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN7O2/c1-14-7-17(4-6-21(14)34-23-10-22-31-29-13-32(22)12-28-23)30-24-18-8-16(9-20(33)15(2)25)3-5-19(18)26-11-27-24/h3-8,10-13H,2,9H2,1H3,(H,26,27,30).
What are the key properties of 3-fluoro-1-[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-[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 455.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[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 157070190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).