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

C25H21FN8O3 — CID 137376693

IUPACN-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC
InChIInChI=1S/C25H21FN8O3/c1-4-36-21-9-18-17(8-19(21)32-25(35)15(3)26)24(28-11-27-18)31-16-5-6-20(14(2)7-16)37-23-10-22-33-30-13-34(22)12-29-23/h5-13H,3-4H2,1-2H3,(H,32,35)(H,27,28,31)
InChIKeyZYLWPLCMORTKOJ-UHFFFAOYSA-N
MW500.49 g/mol
LogP4.73
Rot. Bonds8

About 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

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 (PubChem CID 137376693) has the molecular formula C25H21FN8O3 and a molecular weight of 500.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide
PubChem CID137376693
Molecular FormulaC25H21FN8O3
Molecular Weight500.49 g/mol
Exact Mass500.17
IUPAC NameN-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC
InChIInChI=1S/C25H21FN8O3/c1-4-36-21-9-18-17(8-19(21)32-25(35)15(3)26)24(28-11-27-18)31-16-5-6-20(14(2)7-16)37-23-10-22-33-30-13-34(22)12-29-23/h5-13H,3-4H2,1-2H3,(H,32,35)(H,27,28,31)
InChIKeyZYLWPLCMORTKOJ-UHFFFAOYSA-N
XLogP4.73
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(F)C(=O)Nc1cc2c(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)ncnc2cc1OCC.
What is the InChIKey of 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?
The InChIKey is ZYLWPLCMORTKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O3/c1-4-36-21-9-18-17(8-19(21)32-25(35)15(3)26)24(28-11-27-18)31-16-5-6-20(14(2)7-16)37-23-10-22-33-30-13-34(22)12-29-23/h5-13H,3-4H2,1-2H3,(H,32,35)(H,27,28,31).
What are the key properties of 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?
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 has a molecular weight of 500.49 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137376693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).