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CAS 1421373-66-1 Osimertinib mesylate molecular structure lightbox
CAS RN: 1421373-66-1

Osimertinib mesylate

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  • Product code: starshine_CAS1421373-66-1
  • Purity/Analytical Methods: >99.0%
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1421373-66-1 / N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methanesulfonic acid

Standard CAS: 1421373-66-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1421373-66-1
Multi CAS
No
Molecular Formula
C29H37N7O5S
Molecular Weight
595.700000
Exact Mass
595.257688
SMILES
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC.CS(=O)(=O)O
InChI
InChI=1S/C28H33N7O2.CH4O3S/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4)
InChIKey
FUKSNUHSJBTCFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
21
Fraction Csp3
0.28
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
3
Molar refractivity
168.34
TPSA
141.92

LogP / Solubility

WLOGP
4.01
MLOGP
3.58
XLogP3
4.01
Consensus LogP
3.87
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (75%): May cause an allergic skin reaction [Warning Sensitization, Skin] H360 (25%): May damage fertility or the unborn child [Danger Reproductive toxicity] H361 (75%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H362 (25%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]
Precautionary Statement Codes
P203, P260, P261, P263, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P319, P321, P330, P333+P317, P362+P364, P391, P405, and P501

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