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Chemistry
Heterocyclic Building Blocks
Thiophenes
(R)-N-(3-(6-((4-(1,4-Dimethyl-3-oxopiperazin-2-yl)phenyl)amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide
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Protein Tyrosine Kinase/RTK
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BTK

[ CAS No. 1133432-49-1 ]

{[proInfo.proName]} (Synonyms:GDC-0834) ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1133432-49-1
Chemical Structure| 1133432-49-1
Structure of 1133432-49-1 * Storage: {[proInfo.prStorage]}
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* Storage: {[proInfo.prStorage]}

For Research Only 100K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 1133432-49-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1133432-49-1 ]

SDS Specification
Alternatived Products of [ 1133432-49-1 ]

Product Details of [ 1133432-49-1 ]

CAS No. :1133432-49-1 MDL No. :
Formula : - Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :- Pubchem ID :-
Synonyms :
GDC-0834

Calculated chemistry of [ 1133432-49-1 ]

Physicochemical Properties

Num. heavy atoms : 43
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.33
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 179.94
TPSA : 127.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.85
Log Po/w (XLOGP3) : 4.26
Log Po/w (WLOGP) : 3.86
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 5.29
Consensus Log Po/w : 4.22

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.16
Solubility : 0.000415 mg/ml ; 0.000000696 mol/l
Class : Poorly soluble
Log S (Ali) : -6.66
Solubility : 0.000132 mg/ml ; 0.000000221 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.41
Solubility : 0.000000234 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.17

Safety of [ 1133432-49-1 ]

Signal Word: Class:
Precautionary Statements: UN#:
Hazard Statements: Packing Group:

Application In Synthesis of [ 1133432-49-1 ]

* 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.

  • Downstream synthetic route of [ 1133432-49-1 ]

[ 1133432-49-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1133432-46-8 ]
  • [ 1133432-50-4 ]
  • [ 1133432-49-1 ]
YieldReaction ConditionsOperation in experiment
Resolution of racemate; 3.A; 3.B N-(3-(6-(4-((2S)-1,4-Dimethyl-3-oxopiperazin-2-yl)phenylamino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)-2-methylphenyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide (20); The racemic mixture (12) was subjected to chiral separation on Chiralcel-AD-H (60% isopropanol in heptane, with 0.1% trifluoroacetic acid) to give individual enantiomers at 4.6 minutes (20) ((-) isomer) ([α]D25=-37.8° (c=3.75, CHCl3), mp=181-183° C.) and at 9.2 minutes (19) ((+) isomer) ([α]D25=+38.8° (c=3.57, CHCl3), mp=180-182° C.). Alternatively, the racemic mixture (12) was subjected to chiral separation on Chiralpak AD (75% isopropanol in heptane, at 1 mL/min) and individual enantiomers were collected from 17 to 27 minutes (20) ((-) isomer) and from 27 to 60 minutes (19) ((+) isomer).Alternatively, racemic mixture (4) was subjected to separation on Chiralpak AD (30% i-propanol/heptane 0.1% trifluoroacetic acid) to give individual enantiomers at 5.4 minutes (S-isomer) and 14.9 minutes (R-isomer). The individual isomers 19 and 20 were then prepared using the general synthetic routes described in Example 1 or Example 2.
Reference： [1]Current Patent Assignee: GILEAD SCIENCES INC - US2009/82330, 2009, A1 Location in patent: Page/Page column 29

Tags: 1133432-49-1 synthesis path| 1133432-49-1 SDS| 1133432-49-1 COA| 1133432-49-1 purity| 1133432-49-1 application| 1133432-49-1 NMR| 1133432-49-1 COA| 1133432-49-1 structure

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