CAS RN: 1655527-68-6
“(R)-9b(Ack1 inhibitor (R)-9b)”
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1655527-68-6
- Purity/Analytical Methods: >99.0%
1655527-68-6 / 5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
Basic Information
CAS
1655527-68-6
Multi CAS
No
Molecular Formula
C20H27ClN6O
Molecular Weight
402.900000
Exact Mass
402.193487
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC[C@H]4CCCO4)Cl
InChI
InChI=1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKey
MMJSYUQCKWEFRW-QGZVFWFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
113.94
TPSA
65.55
LogP / Solubility
WLOGP
3.22
MLOGP
2.85
XLogP3
3.4
Consensus LogP
3.16
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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