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CAS 1020149-73-8 SGI-1027 molecular structure lightbox
CAS RN: 1020149-73-8

SGI-1027

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  • Product code: starshine_CAS1020149-73-8
  • Purity/Analytical Methods: >99.0%
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1020149-73-8 / N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide

SGI-1027 | N-(4-((2-amino-6-methylpyrimidin-4-yl)amino)phenyl)-4-(quinolin-4-ylamino)benzamide | N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide

Standard CAS: 1020149-73-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1020149-73-8
Multi CAS
No
Molecular Formula
C27H23N7O
Molecular Weight
461.500000
Exact Mass
461.196408
SMILES
CC1=CC(=NC(=N1)N)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=CC=NC5=CC=CC=C54
InChI
InChI=1S/C27H23N7O/c1-17-16-25(34-27(28)30-17)32-20-10-12-21(13-11-20)33-26(35)18-6-8-19(9-7-18)31-24-14-15-29-23-5-3-2-4-22(23)24/h2-16H,1H3,(H,29,31)(H,33,35)(H3,28,30,32,34)
InChIKey
QSYLKMKIVWJAAK-UHFFFAOYSA-N
Synonyms
SGI-1027 N-(4-((2-amino-6-methylpyrimidin-4-yl)amino)phenyl)-4-(quinolin-4-ylamino)benzamide N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-(quinolin-4-ylamino)benzamide N-{4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl}-4-(quinolin-4-ylamino)benzamide RefChem:182671

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
28
Fraction Csp3
0.04
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
4
Molar refractivity
140.33
TPSA
117.85

LogP / Solubility

WLOGP
5.65
MLOGP
5.01
XLogP3
4.8
Consensus LogP
5.15
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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