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. : | 267243-64-1 | MDL No. : | MFCD12032146 |
Formula : | C21H21ClFN5O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QVZKEQDJKMFEDU-UHFFFAOYSA-N |
M.W : | 461.87 | Pubchem ID : | 10600107 |
Synonyms : |
|
Num. heavy atoms : | 32 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 123.99 |
TPSA : | 105.33 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.3 cm/s |
Log Po/w (iLOGP) : | 3.38 |
Log Po/w (XLOGP3) : | 3.97 |
Log Po/w (WLOGP) : | 4.21 |
Log Po/w (MLOGP) : | 3.06 |
Log Po/w (SILICOS-IT) : | 2.09 |
Consensus Log Po/w : | 3.34 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.05 |
Solubility : | 0.00415 mg/ml ; 0.00000898 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.88 |
Solubility : | 0.000605 mg/ml ; 0.00000131 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.18 |
Solubility : | 0.0000308 mg/ml ; 0.0000000667 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.39 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
50% | With sodium tetrahydroborate; nickel(II) chloride hexahydrate In methanol; dichloromethane at 0 - 20℃; for 0.5 h; | [0323] N-(3-chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)-6-nitroquinazolin-4-amine (1.0 eq.) obtained in previous step and NiCl2 6H2O (2.0 eq.) were dissolved in DCM/ MeOH (32 ml:8 ml), the mixture was stirred at 0° C. for 5 min, and NaBH4 (4.0 eq.) was added in batches, then ice bath was removed and the mixture was recovered to room temperature naturally, stirred for further 30 mins. After the reaction finished, the mixture was concentrated to dryness under reduced pressure and gave a crude product which was purified by column chromatography (mobile phase 10:1 DCM/MeOH) to give a light yellow solid of N-(3-chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)-quinazolin-4,6-diamine. (50percent yield). [0324] 1H NMR (500 MHz, DMSO) δ 9.39 (s, 1H), 8.37 (s, 1H), 8.20 (d, J=4.5 Hz, 1H), 7.81 (d, J=8.5 Hz, 1H), 7.41-7.38 (m, 2H), 7.08 (s, 1H), 5.35 (s, 2H), 4.20 (t, J=5.5 Hz, 2H), 3.59 (t, J=4.5 Hz, 4H), 3.18 (d, J=5.0 Hz, 2H), 2.40 (s, 4H), 2.01-1.96 (m, 2H). HRMS (ESI): m/z calcd for (C21H23ClFN5O2+H)+: 432.1603. found: 432.1613. |
[ 267243-68-5 ]
N4-(3-Chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)quinazoline-4,6-diamine
Similarity: 0.88
[ 179552-74-0 ]
N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine
Similarity: 0.87
[ 314771-88-5 ]
(S)-N-(3-Chloro-4-fluorophenyl)-6-nitro-7-((tetrahydrofuran-3-yl)oxy)quinazolin-4-amine
Similarity: 0.86
[ 869199-61-1 ]
N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide
Similarity: 0.81
[ 267243-28-7 ]
N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide
Similarity: 0.78
[ 267243-68-5 ]
N4-(3-Chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)quinazoline-4,6-diamine
Similarity: 0.88
[ 179552-74-0 ]
N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine
Similarity: 0.87
[ 314771-88-5 ]
(S)-N-(3-Chloro-4-fluorophenyl)-6-nitro-7-((tetrahydrofuran-3-yl)oxy)quinazolin-4-amine
Similarity: 0.86
[ 869199-61-1 ]
N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide
Similarity: 0.81
[ 267243-28-7 ]
N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide
Similarity: 0.78
[ 267243-68-5 ]
N4-(3-Chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)quinazoline-4,6-diamine
Similarity: 0.88
[ 179552-74-0 ]
N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine
Similarity: 0.87
[ 314771-88-5 ]
(S)-N-(3-Chloro-4-fluorophenyl)-6-nitro-7-((tetrahydrofuran-3-yl)oxy)quinazolin-4-amine
Similarity: 0.86
[ 869199-61-1 ]
N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide
Similarity: 0.81
[ 267243-28-7 ]
N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide
Similarity: 0.78
[ 267243-68-5 ]
N4-(3-Chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)quinazoline-4,6-diamine
Similarity: 0.88
[ 179552-74-0 ]
N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine
Similarity: 0.87
[ 314771-88-5 ]
(S)-N-(3-Chloro-4-fluorophenyl)-6-nitro-7-((tetrahydrofuran-3-yl)oxy)quinazolin-4-amine
Similarity: 0.86
[ 869199-61-1 ]
N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide
Similarity: 0.81
[ 267243-28-7 ]
N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide
Similarity: 0.78
[ 267243-68-5 ]
N4-(3-Chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)quinazoline-4,6-diamine
Similarity: 0.88
[ 179552-74-0 ]
N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine
Similarity: 0.87
[ 314771-88-5 ]
(S)-N-(3-Chloro-4-fluorophenyl)-6-nitro-7-((tetrahydrofuran-3-yl)oxy)quinazolin-4-amine
Similarity: 0.86
[ 869199-61-1 ]
N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide
Similarity: 0.81
[ 267243-28-7 ]
N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide
Similarity: 0.78
[ 179552-74-0 ]
N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine
Similarity: 0.87
[ 314771-88-5 ]
(S)-N-(3-Chloro-4-fluorophenyl)-6-nitro-7-((tetrahydrofuran-3-yl)oxy)quinazolin-4-amine
Similarity: 0.86
[ 869199-61-1 ]
N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide
Similarity: 0.81
[ 184356-50-1 ]
N-(3-Chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine
Similarity: 0.72
[ 1290545-22-0 ]
N-(3-Chloro-2-fluorophenyl)-6-nitroquinazolin-4-amine
Similarity: 0.72
[ 267243-68-5 ]
N4-(3-Chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)quinazoline-4,6-diamine
Similarity: 0.88
[ 267243-28-7 ]
N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide
Similarity: 0.78
[ 267243-68-5 ]
N4-(3-Chloro-4-fluorophenyl)-7-(3-morpholinopropoxy)quinazoline-4,6-diamine
Similarity: 0.88
[ 179552-74-0 ]
N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine
Similarity: 0.87
[ 314771-88-5 ]
(S)-N-(3-Chloro-4-fluorophenyl)-6-nitro-7-((tetrahydrofuran-3-yl)oxy)quinazolin-4-amine
Similarity: 0.86
[ 869199-61-1 ]
N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide
Similarity: 0.81
[ 267243-28-7 ]
N-(4-((3-Chloro-4-fluorophenyl)amino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide
Similarity: 0.78