4-[(4-Methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C₂₉H₃₁N₇O₂CAS 571186-91-9509.61 g/mol

Open in Covalent MOL file

Amide Quaternary ammonium Secondary amine Tertiary amine

Properties

Molecular formula: C₂₉H₃₁N₇O₂
Molar mass: 509.61 g/mol
Exact mass: 509.2539 Da
logP: 4.60Crippen estimate
Polar surface area: 106.1 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 7

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H336 May cause drowsiness or dizziness100% of notifiers
H360 May damage fertility or the unborn child100% of notifiers
H362 May cause harm to breast-fed children100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

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

Precautionary statements

P203, P260, P261, P263, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

571186-91-9

SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CC[N+](CC3)(C)[O-])NC4=NC=CC(=N4)C5=CN=CC=C5

InChIKey

MSADRWGPCQTOST-UHFFFAOYSA-N

InChI

InChI=1S/C29H31N7O2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-35-14-16-36(2,38)17-15-35/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)

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Names and synonyms

1 names

Imatinib (piperidine)-N-oxide

Work with 4-[(4-Methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

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

N-Desmethyl imatinib404844-02-679 % similar Imatinib152459-95-578 % similar 4-(Chloromethyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide404844-11-771 % similar Imatinib mesylate220127-57-169 % similar 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid641569-94-053 % similar Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate917392-54-251 % similar Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate641569-97-351 % similar Jnk-in-81410880-22-650 % similar

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

Elsewhere

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