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[ CAS No. 213743-31-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 213743-31-8
Chemical Structure| 213743-31-8
Structure of 213743-31-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 213743-31-8 ]

CAS No. :213743-31-8 MDL No. :MFCD04974490
Formula : C23H22N4O Boiling Point : -
Linear Structure Formula :- InChI Key :FMETVQKSDIOGPX-UHFFFAOYSA-N
M.W : 370.45 Pubchem ID :6603792
Synonyms :
KIN 001-51;LCK Inhibitor;KIN001 051, Lck Inhibitor;KIN001-051;RK-24466​;Lymphocyte-specific Protein Tyrosine Kinase;C8863;Lck inhibitor C 8863
Chemical Name :7-Cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Calculated chemistry of [ 213743-31-8 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 112.26
TPSA : 65.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.82
Log Po/w (XLOGP3) : 4.59
Log Po/w (WLOGP) : 5.6
Log Po/w (MLOGP) : 3.74
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 4.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.32
Solubility : 0.00178 mg/ml ; 0.00000479 mol/l
Class : Moderately soluble
Log S (Ali) : -5.7
Solubility : 0.00074 mg/ml ; 0.000002 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.23
Solubility : 0.0000217 mg/ml ; 0.0000000586 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.86

Safety of [ 213743-31-8 ]

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:

Application In Synthesis of [ 213743-31-8 ]

* 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 [ 213743-31-8 ]

[ 213743-31-8 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 77287-34-4 ]
  • [ 213744-43-5 ]
  • [ 213743-31-8 ]
  • 2
  • [ 213743-31-8 ]
  • [ 262433-34-1 ]
  • 5
  • 2-cyclopentylamino-1-(4-phenoxy-phenyl)-ethanone [ No CAS ]
  • [ 213743-31-8 ]
  • 6
  • [ 213743-31-8 ]
  • 4-amino-7-cyclopentyl-5-(4-phenoxy-phenyl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine-6-carbaldehyde [ No CAS ]
  • 7
  • [ 213743-31-8 ]
  • 7-cyclopentyl-5-(4-phenoxy-phenyl)-6-vinyl-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-ylamine [ No CAS ]
  • 8
  • [ 213743-31-8 ]
  • [ 262431-64-1 ]
  • 9
  • [ 213743-31-8 ]
  • 4-amino-7-cyclopentyl-5-(4-phenoxy-phenyl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine-6-carboxylic acid amide [ No CAS ]
  • 10
  • [ 213743-31-8 ]
  • 7-cyclopentyl-6-morpholin-4-ylmethyl-5-(4-phenoxy-phenyl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
d) The product from c) (25.9 g) was dissolved in a mixture of formamide (155 ml), N,N-dimethylformamide (52 ml) and formic acid (20.2 ml) and the mixture was heated under nitrogen at an internal temperature of 166 C. for four hours. The mixture was cooled and poured into water (3.51) and then extracted with ethyl acetate (3*1500 ml). The combined ethyl acetate extracts were washed with water, dried, filtered and evaporated to give a solid which was triturated with ether and filtered to give a solid which was recrystallized from industrial methylated spirit to give 7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine, m.p. 178-179 C.
d) The product from c) (25.9 g) was dissolved in a mixture of formamide (155 ml), N,N-dimethylformamide (52 ml) and formic acid (20.2 ml) and the mixture was heated under nitrogen at an internal temperature of 166 C. for four hours. The mixture was cooled and poured into water (3.5 l) and then extracted with ethyl acetate (3*1500 ml). The combined ethyl acetate extracts were washed with water, dried, filtered and evaporated to give a solid which was triturated with ether and filtered to give a solid which was recrystallized from industrial methylated spirit to give 7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine, m.p. 178-179 C.
Specific compounds of formula I are: ... 4-amino-5-[2-methyl-4-(3-methoxyphenoxy)phenyl]-7-(tert-butyl)pyrrolo[2,3-d]pyrimidine 7-tert-butyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 7-tert-butyl-6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 7-isopropyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 5-(4-biphenylyl)-7-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 7-neopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 7-tert-butyl-5-[4-(phenylthio)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine ...
A compound selected from: 7-tert-butyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 7-tert-butyl-6-chloro-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 7-isopropyl-5-(4-phenoxyphenyl)-7H pyrrolo[2,3-d]pyrimidin-4-ylamine 7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 5-(4-biphenylyl)-7-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 7-neopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 7-tert-butyl-5-[4-(phenylthio)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 7- tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine 7-tert butyl-5-[4-(phenylsulphinyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin,4,ylamine ...

  • 12
  • human unphosphorylated Bruton's tyrosine kinase C-terminal kinase domain [ No CAS ]
  • [ 213743-31-8 ]
  • human unphosphorylated Bruton's tyrosine kinase C-terminal kinase domain-4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane complex [ No CAS ]
  • 13
  • [ 717900-59-9 ]
  • [ 213743-31-8 ]
  • 14
  • 5-bromo-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine-4-amine [ No CAS ]
  • [ 51067-38-0 ]
  • [ 213743-31-8 ]
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