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

C26H22FN7O3 — CID 158633964

IUPAC1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one
SMILESC=C(F)C(=O)Cc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC
InChIInChI=1S/C26H22FN7O3/c1-4-36-23-10-20-19(8-17(23)9-21(35)16(3)27)26(29-12-28-20)32-18-5-6-22(15(2)7-18)37-25-11-24-33-31-14-34(24)13-30-25/h5-8,10-14H,3-4,9H2,1-2H3,(H,28,29,32)
InChIKeyMGBAACSIXCKQKT-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.91
Rot. Bonds9

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

1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one (PubChem CID 158633964) has the molecular formula C26H22FN7O3 and a molecular weight of 499.51 g/mol. Its IUPAC name is 1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one.

Molecular Properties

Compound Name1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one
PubChem CID158633964
Molecular FormulaC26H22FN7O3
Molecular Weight499.51 g/mol
Exact Mass499.18
IUPAC Name1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one
SMILESC=C(F)C(=O)Cc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC
InChIInChI=1S/C26H22FN7O3/c1-4-36-23-10-20-19(8-17(23)9-21(35)16(3)27)26(29-12-28-20)32-18-5-6-22(15(2)7-18)37-25-11-24-33-31-14-34(24)13-30-25/h5-8,10-14H,3-4,9H2,1-2H3,(H,28,29,32)
InChIKeyMGBAACSIXCKQKT-UHFFFAOYSA-N
XLogP4.91
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Bizrolertinib
CID 146448634
(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
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-[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-[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-[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
(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

Frequently Asked Questions

What is the IUPAC name of 1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one?
The IUPAC name of 1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one (CID 158633964) is 1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one.
What is the SMILES notation for 1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one?
The canonical SMILES for 1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one is C=C(F)C(=O)Cc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC.
What is the InChIKey of 1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one?
The InChIKey is MGBAACSIXCKQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O3/c1-4-36-23-10-20-19(8-17(23)9-21(35)16(3)27)26(29-12-28-20)32-18-5-6-22(15(2)7-18)37-25-11-24-33-31-14-34(24)13-30-25/h5-8,10-14H,3-4,9H2,1-2H3,(H,28,29,32).
What are the key properties of 1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one?
1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one has a molecular weight of 499.51 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-fluorobut-3-en-2-one is sourced from PubChem (CID 158633964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).