chempirical

Bosutinib monohydrate

C26H31Cl2N5O4CAS 918639-08-4548.47 g/mol

Open in Covalent MOL file
ONNNHONNOClClH2O
Aryl halideEtherNitrileTertiary amine

Properties

Molecular formula
C26H31Cl2N5O4
Molar mass
548.47 g/mol
Exact mass
547.1753 Da
logP
3.79Crippen estimate
Polar surface area
117.6 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
8

Identifiers

CAS number
918639-08-4
SMILES
COc1cc(N=c2c(C#N)c[nH]c3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl.O
InChIKey
BXPOSPOKHGNMEP-UHFFFAOYSA-N
InChI
InChI=1S/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2

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Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 3-Quinolinecarbonitrile, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-, hydrate (1:1)

Work with Bosutinib monohydrate

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

Bosutinib380843-75-495 % similar 6-Amino-4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-7-ethoxy-3-quinolinecarbonitrile848139-78-638 % similar Pelitinib257933-82-738 % similar 4-Methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitrobenzonitrile675126-26-837 % similar Neratinib698387-09-636 % similar Gefitinib184475-35-232 % similar 7-Methoxy-6-(3-morpholinopropoxy)-3,4-dihydroquinazolin-4-one199327-61-232 % similar 2-Cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide846023-24-332 % similar

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

Elsewhere

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