Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 641569-97-3 | MDL No. : | MFCD11100712 |
Formula : | C19H18N4O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SYTLMFJJRMLMIO-UHFFFAOYSA-N |
M.W : | 334.37 | Pubchem ID : | 44828737 |
Synonyms : |
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.16 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 95.86 |
TPSA : | 77.0 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.03 cm/s |
Log Po/w (iLOGP) : | 3.12 |
Log Po/w (XLOGP3) : | 3.25 |
Log Po/w (WLOGP) : | 3.77 |
Log Po/w (MLOGP) : | 1.99 |
Log Po/w (SILICOS-IT) : | 3.44 |
Consensus Log Po/w : | 3.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.1 |
Solubility : | 0.0267 mg/ml ; 0.0000799 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.54 |
Solubility : | 0.00963 mg/ml ; 0.0000288 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.21 |
Solubility : | 0.0000209 mg/ml ; 0.0000000624 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With trimethylaluminum; In toluene; for 5h;Reflux; | A three-necked 250 mL round bottom flask equipped with thermometer, condenser, and stir bar, was charged with toluene (75 mL), ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate (3 g, 9.0 mmol, 1 eq.), and 5-(4-methyl)-1H-imidazol-1-yl)-3-(trifluoromethyl)benzenamine (2.82 g, 11.7 mmol, 1.3 eq.). The suspension was warmed up and 6.8 mL AlMe3 (2 M in toluene, 13.8 mmol, 1.5 eq.) was added. The entire mixture was then being refluxed for 5 hrs until the ester disappeared and the process was monitored by an HPLC. After the mixture was cooled down, excess trimethyl aluminum was quenched with aqueous sodium hydroxide. The product was isolated by filtration and dried under vacuum affording 4.32 g (91%) nilotinib with 99.3% purity (HPLC). Results of other examples with different ratio of starting material are listed in the Table 2. |
[ 641569-94-0 ]
4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid
[ 641569-94-0 ]
4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid
Similarity: 0.93
[ 404844-11-7 ]
4-(Chloromethyl)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
Similarity: 0.73
[ 152460-09-8 ]
N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
Similarity: 0.72
[ 152460-10-1 ]
N-(5-Amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidineamine
Similarity: 0.72
[ 1316216-05-3 ]
Ethyl 2-(diphenylamino)pyrimidine-5-carboxylate
Similarity: 0.71
[ 916486-06-1 ]
Ethyl 2-(2-(methylamino)pyrimidin-4-yl)-1H-indole-5-carboxylate
Similarity: 0.83
[ 1316216-05-3 ]
Ethyl 2-(diphenylamino)pyrimidine-5-carboxylate
Similarity: 0.71
[ 641569-96-2 ]
Ethyl 3-guanidino-4-methylbenzoate nitrate
Similarity: 0.67
[ 351439-07-1 ]
Methyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
Similarity: 0.66
[ 106429-38-3 ]
Methyl 2-amino-1H-benzo[d]imidazole-5-carboxylate
Similarity: 0.65
[ 641569-94-0 ]
4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid
Similarity: 0.93
[ 916486-06-1 ]
Ethyl 2-(2-(methylamino)pyrimidin-4-yl)-1H-indole-5-carboxylate
Similarity: 0.83
[ 404844-11-7 ]
4-(Chloromethyl)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
Similarity: 0.73
[ 152460-09-8 ]
N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
Similarity: 0.72
[ 152460-10-1 ]
N-(5-Amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidineamine
Similarity: 0.72
[ 641569-94-0 ]
4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid
Similarity: 0.93
[ 404844-11-7 ]
4-(Chloromethyl)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
Similarity: 0.73
[ 152460-09-8 ]
N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
Similarity: 0.72
[ 152460-10-1 ]
N-(5-Amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidineamine
Similarity: 0.72
[ 51440-34-7 ]
2-(Pyridin-2-ylamino)benzoic acid
Similarity: 0.65
[ 641569-94-0 ]
4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid
Similarity: 0.93
[ 916486-06-1 ]
Ethyl 2-(2-(methylamino)pyrimidin-4-yl)-1H-indole-5-carboxylate
Similarity: 0.83
[ 404844-11-7 ]
4-(Chloromethyl)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
Similarity: 0.73
[ 152460-09-8 ]
N-(2-Methyl-5-nitrophenyl)-4-(pyridin-3-yl)pyrimidin-2-amine
Similarity: 0.72
[ 152460-10-1 ]
N-(5-Amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidineamine
Similarity: 0.72