CAS RN: 1808288-51-8
CHMFL-BMX-078
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4 package records1 with current stock2 grade groups
- Product code: starshine_CAS1808288-51-8
- Purity/Analytical Methods: >99.0%
1808288-51-8 / 4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]-N-[2-methyl-5-[(3,4,5-trimethoxybenzoyl)amino]phenyl]pyrimidine-5-carboxamide
Basic Information
CAS
1808288-51-8
Multi CAS
No
Molecular Formula
C33H35N7O6
Molecular Weight
625.700000
Exact Mass
625.264882
SMILES
CC1=C(C=C(C=C1)NC2=NC=C(C(=N2)NC)C(=O)NC3=C(C=CC(=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C)NC(=O)C=C
InChI
InChI=1S/C33H35N7O6/c1-8-28(41)38-24-16-22(12-10-18(24)2)37-33-35-17-23(30(34-4)40-33)32(43)39-25-15-21(11-9-19(25)3)36-31(42)20-13-26(44-5)29(46-7)27(14-20)45-6/h8-17H,1H2,2-7H3,(H,36,42)(H,38,41)(H,39,43)(H2,34,35,37,40)
InChIKey
XURALSVDCFXBAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
24
Fraction Csp3
0.18
Rotatable bonds
12
H-bond acceptors
10
H-bond donors
5
Molar refractivity
178.05
TPSA
164.83
LogP / Solubility
WLOGP
5.53
MLOGP
4.92
XLogP3
5
Consensus LogP
5.15
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.76
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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