N-Desmethyl imatinib

C₂₈H₂₉N₇OCAS 404844-02-6479.59 g/mol

Open in Covalent MOL file

Amide Secondary amine Tertiary amine

Properties

Molecular formula: C₂₈H₂₉N₇O
Molar mass: 479.59 g/mol
Exact mass: 479.2434 Da
logP: 4.25Crippen estimate
Polar surface area: 95.1 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 7

Hazards

Danger

H341 Suspected of causing genetic defects100% of notifiers
H351 Suspected of causing cancer100% of notifiers
H360D May damage the unborn child100% of notifiers
H362 May cause harm to breast-fed children100% of notifiers

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

Precautionary statements

P203, P260, P263, P264, P270, P280, P318, P405, P501

Identifiers

CAS number

404844-02-6

SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCNCC3)NC4=NC=CC(=N4)C5=CN=CC=C5

InChIKey

BQQYXPHRXIZMDM-UHFFFAOYSA-N

InChI

InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)

Weigh it out

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

Work with N-Desmethyl imatinib

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

Imatinib152459-95-585 % similar 4-[(4-Methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide571186-91-979 % similar 4-(Chloromethyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide404844-11-779 % similar Imatinib mesylate220127-57-174 % similar 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid641569-94-057 % similar Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate917392-54-255 % similar Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate641569-97-355 % similar Jnk-in-81410880-22-653 % similar

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

Elsewhere

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