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CAS 1184919-23-0 Dasatinib iMpurity molecular structure lightbox
CAS RN: 1184919-23-0

Dasatinib iMpurity

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  • Product code: starshine_CAS1184919-23-0
  • Purity/Analytical Methods: >99.0%
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1184919-23-0 / 2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide

2-((6-(4-(2-Hydroxyethyl)-1-Piperaziny)-2-Methyl-4-Pyrimidinyl)Amino)-N-(2-Methylphenyl)-5-Thiazolecarboxamide | 2-[[6-[4-(2-Hydroxyethyl)-1-Piperaziny]-2-Methyl-4-Pyrimidinyl]Amino]-N-(2-Methylphenyl)-5-Thiazolecarboxamide | RefChem:449711

Standard CAS: 1184919-23-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1184919-23-0
Multi CAS
No
Molecular Formula
C22H27N7O2S
Molecular Weight
453.600000
Exact Mass
453.194694
SMILES
CC1=CC=CC=C1NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
InChI
InChI=1S/C22H27N7O2S/c1-15-5-3-4-6-17(15)26-21(31)18-14-23-22(32-18)27-19-13-20(25-16(2)24-19)29-9-7-28(8-10-29)11-12-30/h3-6,13-14,30H,7-12H2,1-2H3,(H,26,31)(H,23,24,25,27)
InChIKey
AMOFUFYOLNJZBB-UHFFFAOYSA-N
Synonyms
2-((6-(4-(2-Hydroxyethyl)-1-Piperaziny)-2-Methyl-4-Pyrimidinyl)Amino)-N-(2-Methylphenyl)-5-Thiazolecarboxamide 2-[[6-[4-(2-Hydroxyethyl)-1-Piperaziny]-2-Methyl-4-Pyrimidinyl]Amino]-N-(2-Methylphenyl)-5-Thiazolecarboxamide RefChem:449711 862-879-4 Deschloro Dasatinib

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
3
Molar refractivity
127.04
TPSA
106.51

LogP / Solubility

WLOGP
2.66
MLOGP
2.37
XLogP3
3
Consensus LogP
2.68
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble

ADME

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)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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