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CAS 2050906-97-1 Mutated EGFR-IN-2 (compound 91) molecular structure lightbox
CAS RN: 2050906-97-1

Mutated EGFR-IN-2 (compound 91)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250530 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2050906-97-1
  • Purity/Analytical Methods: >99.0%
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2050906-97-1 / N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

Standard CAS: 2050906-97-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2050906-97-1
Multi CAS
No
Molecular Formula
C29H35FN8O3
Molecular Weight
562.600000
Exact Mass
562.281615
SMILES
CC(C)N1C2=C(C=CC(=C2)F)N(C1=O)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC
InChI
InChI=1S/C29H35FN8O3/c1-8-27(39)32-20-16-21(25(41-7)17-23(20)36(6)14-13-35(4)5)33-28-31-12-11-26(34-28)38-22-10-9-19(30)15-24(22)37(18(2)3)29(38)40/h8-12,15-18H,1,13-14H2,2-7H3,(H,32,39)(H,31,33,34)
InChIKey
ZISPMWTYPDYENI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
11
H-bond acceptors
10
H-bond donors
2
Molar refractivity
160.4
TPSA
109.55

LogP / Solubility

WLOGP
4.18
MLOGP
3.72
XLogP3
3.8
Consensus LogP
3.9
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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