(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one

C32H32FN7O3 — CID 159848349

IUPAC(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one
SMILESCCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1CC(=O)/C(F)=C\[C@@H]1CCCN1C
InChIInChI=1S/C32H32FN7O3/c1-4-42-30-17-27-25(13-21(30)14-28(41)26(33)15-23-6-5-10-39(23)3)32(36-18-34-27)38-22-7-8-29(20(2)12-22)43-24-9-11-40-31(16-24)35-19-37-40/h7-9,11-13,15-19,23H,4-6,10,14H2,1-3H3,(H,34,36,38)/b26-15+/t23-/m0/s1
InChIKeyNPPHMUNQRJEWJD-XQQQEEOESA-N
MW581.65 g/mol
LogP5.97
Rot. Bonds10

About (E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one

(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one (PubChem CID 159848349) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is (E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one
PubChem CID159848349
Molecular FormulaC32H32FN7O3
Molecular Weight581.65 g/mol
Exact Mass581.26
IUPAC Name(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one
SMILESCCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1CC(=O)/C(F)=C\[C@@H]1CCCN1C
InChIInChI=1S/C32H32FN7O3/c1-4-42-30-17-27-25(13-21(30)14-28(41)26(33)15-23-6-5-10-39(23)3)32(36-18-34-27)38-22-7-8-29(20(2)12-22)43-24-9-11-40-31(16-24)35-19-37-40/h7-9,11-13,15-19,23H,4-6,10,14H2,1-3H3,(H,34,36,38)/b26-15+/t23-/m0/s1
InChIKeyNPPHMUNQRJEWJD-XQQQEEOESA-N
XLogP5.97
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one with MolForge

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Related Compounds

6-(5-((2-methylsulfonylethylamino)methyl)furan-2-yl)-N-(3-methyl-4-((1,2,4)triazolo(1,5-a)pyridin-7-yloxy)phenyl)quinazolin-4-amine
CID 42598643
5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146241657
(E)-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 168272889
(Z)-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 168275910
(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-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 137535295
(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-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 168271074
(E)-N-[7-hydroxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 168275958
(Z)-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 168276568
(E)-N-[7-hydroxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 168283966

Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The IUPAC name of (E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one (CID 159848349) is (E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one.
What is the SMILES notation for (E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The canonical SMILES for (E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one is CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1CC(=O)/C(F)=C\[C@@H]1CCCN1C.
What is the InChIKey of (E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
The InChIKey is NPPHMUNQRJEWJD-XQQQEEOESA-N. The full InChI is InChI=1S/C32H32FN7O3/c1-4-42-30-17-27-25(13-21(30)14-28(41)26(33)15-23-6-5-10-39(23)3)32(36-18-34-27)38-22-7-8-29(20(2)12-22)43-24-9-11-40-31(16-24)35-19-37-40/h7-9,11-13,15-19,23H,4-6,10,14H2,1-3H3,(H,34,36,38)/b26-15+/t23-/m0/s1.
What are the key properties of (E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one?
(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one has a molecular weight of 581.65 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-fluoro-4-[(2S)-1-methylpyrrolidin-2-yl]but-3-en-2-one is sourced from PubChem (CID 159848349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).