Ly 2874455

C₂₁H₁₉Cl₂N₅O₂CAS 1254473-64-7444.32 g/mol

Open in Covalent MOL file

Alcohol Alkene Aryl halide Ether

Properties

Molecular formula: C₂₁H₁₉Cl₂N₅O₂
Molar mass: 444.32 g/mol
Exact mass: 443.0916 Da
logP: 4.76Crippen estimate
Polar surface area: 88.9 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 7
Stereocentres: Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

1254473-64-7

SMILES

C[C@H](C1=C(C=NC=C1Cl)Cl)OC2=CC3=C(C=C2)NN=C3/C=C/C4=CN(N=C4)CCO

InChIKey

GKJCVYLDJWTWQU-CXLRFSCWSA-N

InChI

InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1

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Work with Ly 2874455

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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