Sunitinib

C₂₂H₂₇FN₄O₂CAS 557795-19-4398.48 g/mol

Open in Covalent MOL file

Alkene Aryl halide Tertiary amine

Properties

Molecular formula: C₂₂H₂₇FN₄O₂
Molar mass: 398.48 g/mol
Exact mass: 398.2118 Da
pKa: 8.5
logP: 4.56Crippen estimate
Polar surface area: 84.2 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 7

Hazards

Warning

H361d Suspected of damaging the unborn child100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P273, P280, P318, P319, P391, P405, P501

Identifiers

CAS number

557795-19-4

SMILES

CCN(CC)CCN=C(O)c1c(C)[nH]c(/C=C2C(O)=Nc3ccc(F)cc32)c1C

InChIKey

WINHZLLDWRZWRT-ATVHPVEESA-N

InChI

InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

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Names and synonyms

4 names

1H-Pyrrole-3-carboxamide, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-
N-[2-(Diethylamino)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
5-(5-Fluoro-2-oxo-1,2-dihydroindol-3-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid N-(2-diethylaminoethyl)amide
(Z)-Sunitinib

Work with Sunitinib

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sunitinib malate341031-54-7Salt, defined stereoisomer

Similar compounds

(3Z)-5-(((2,6-Dichlorophenyl)methyl)sulfonyl)-3-((3,5-dimethyl-4-(((2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl)carbonyl)-1H-pyrrol-2-yl)methylene)-1,3-dihydro-2H-indol-2-one477575-56-740 % similar Orantinib252916-29-339 % similar Toceranib phosphate874819-74-638 % similar Semaxinib204005-46-933 % similar N-(2-(Diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide356068-86-532 % similar Tiapride51012-32-931 % similar Metoclopramide364-62-531 % similar Tiapride hydrochloride51012-33-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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