(E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide

C24H24N6O4 — CID 58711931

IUPAC(E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide
SMILESCOc1cc(Nc2ncc3c(C)nc(-c4cccc(/C=C/C(N)=O)c4)n3n2)cc(OC)c1OC
InChIInChI=1S/C24H24N6O4/c1-14-18-13-26-24(28-17-11-19(32-2)22(34-4)20(12-17)33-3)29-30(18)23(27-14)16-7-5-6-15(10-16)8-9-21(25)31/h5-13H,1-4H3,(H2,25,31)(H,28,29)/b9-8+
InChIKeyYEZRSDPKEDLNGE-CMDGGOBGSA-N
MW460.49 g/mol
LogP3.37
Rot. Bonds8

About (E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide

(E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide (PubChem CID 58711931) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is (E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide
PubChem CID58711931
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name(E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide
SMILESCOc1cc(Nc2ncc3c(C)nc(-c4cccc(/C=C/C(N)=O)c4)n3n2)cc(OC)c1OC
InChIInChI=1S/C24H24N6O4/c1-14-18-13-26-24(28-17-11-19(32-2)22(34-4)20(12-17)33-3)29-30(18)23(27-14)16-7-5-6-15(10-16)8-9-21(25)31/h5-13H,1-4H3,(H2,25,31)(H,28,29)/b9-8+
InChIKeyYEZRSDPKEDLNGE-CMDGGOBGSA-N
XLogP3.37
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide (CID 58711931) is (E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide is COc1cc(Nc2ncc3c(C)nc(-c4cccc(/C=C/C(N)=O)c4)n3n2)cc(OC)c1OC.
What is the InChIKey of (E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide?
The InChIKey is YEZRSDPKEDLNGE-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-14-18-13-26-24(28-17-11-19(32-2)22(34-4)20(12-17)33-3)29-30(18)23(27-14)16-7-5-6-15(10-16)8-9-21(25)31/h5-13H,1-4H3,(H2,25,31)(H,28,29)/b9-8+.
What are the key properties of (E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide?
(E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide has a molecular weight of 460.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 58711931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).