CAS RN: 2556836-50-9
DGY-06-116
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10 package records8 with current stock4 grade groups
- Product code: starshine_CAS2556836-50-9
- Purity/Analytical Methods: >99.0%
2556836-50-9 / N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
Basic Information
CAS
2556836-50-9
Multi CAS
No
Molecular Formula
C32H33ClN8O2
Molecular Weight
597.100000
Exact Mass
596.241500
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(N=C2NC3=CC=CC=C3NC(=O)C=C)NC4=CC=C(C=C4)N5CCN(CC5)C
InChI
InChI=1S/C32H33ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKey
HLRQYOGLZWIOPA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
24
Fraction Csp3
0.19
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
4
Molar refractivity
174.16
TPSA
114.52
LogP / Solubility
WLOGP
6.05
MLOGP
5.38
XLogP3
6
Consensus LogP
5.81
Log S (ESOL)
-7.18
Class (ESOL)
Insoluble
Log S (Ali)
-8.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.65
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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