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Alisertib

C27H20ClFN4O4CAS 1028486-01-2518.93 g/mol

Open in Covalent MOL file
OHNNNClFONOHO
Aryl halideCarboxylic acidEtherImineSecondary amine

Properties

Molecular formula
C27H20ClFN4O4
Molar mass
518.93 g/mol
Exact mass
518.1157 Da
logP
5.75Crippen estimate
Polar surface area
105.9 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
6

Identifiers

CAS number
1028486-01-2
SMILES
COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey
ZLHFILGSQDJULK-UHFFFAOYSA-N
InChI
InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

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Names and synonyms

3 names
  • Benzoic acid, 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-
  • 4-[[9-Chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
  • MLN 8237

Work with Alisertib

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

Similar compounds

4-Chloro-2-methoxybenzoic acid57479-70-640 % similar 2-Fluoro-6-methoxybenzoic acid137654-21-838 % similar 5-Chloro-2-methoxybenzoic acid3438-16-236 % similar Midazolam maleate59467-94-634 % similar 4-Fluoro-2-methoxybenzoic acid395-82-433 % similar 5-Chloro-2-fluorobenzoic acid394-30-932 % similar 4-Chloro-2-fluorobenzoic acid446-30-032 % similar 6-Chloro-4-methoxy-3-pyridinecarboxylic acid716362-10-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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