![CAS 2370013-49-1 2-Propenamide, N-[5-[[4-[[5-chloro-4-fluoro-2-(1-hydroxy-1-methylethyl)phenyl]amino]-2-pyrimidinyl]amino]-2-[(3S)-3-(dimethylamino)-1-pyrrolidinyl]-4-methoxyphenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2370013-49-1.gif)
CAS RN: 2370013-49-1
2-Propenamide, N-[5-[[4-[[5-chloro-4-fluoro-2-(1-hydroxy-1-methylethyl)phenyl]amino]-2-pyrimidinyl]amino]-2-[(3S)-3-(dimethylamino)-1-pyrrolidinyl]-4-methoxyphenyl]-
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS2370013-49-1
- Purity/Analytical Methods: >99.0%
2370013-49-1 / N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
Basic Information
CAS
2370013-49-1
Multi CAS
No
Molecular Formula
C29H35ClFN7O3
Molecular Weight
584.100000
Exact Mass
583.247394
SMILES
CC(C)(C1=CC(=C(C=C1NC2=NC(=NC=C2)NC3=C(C=C(C(=C3)NC(=O)C=C)N4CC[C@@H](C4)N(C)C)OC)Cl)F)O
InChI
InChI=1S/C29H35ClFN7O3/c1-7-27(39)34-22-14-23(25(41-6)15-24(22)38-11-9-17(16-38)37(4)5)35-28-32-10-8-26(36-28)33-21-13-19(30)20(31)12-18(21)29(2,3)40/h7-8,10,12-15,17,40H,1,9,11,16H2,2-6H3,(H,34,39)(H2,32,33,35,36)/t17-/m0/s1
InChIKey
BTMKEDDEMKKSEF-KRWDZBQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
4
Molar refractivity
161.38
TPSA
114.88
LogP / Solubility
WLOGP
5.26
MLOGP
4.67
XLogP3
5
Consensus LogP
4.98
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-8.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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