CAS RN: 2088323-16-2
TAS0728
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2088323-16-2
- Purity/Analytical Methods: >99.0%
2088323-16-2 / 4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
Basic Information
CAS
2088323-16-2
Multi CAS
No
Molecular Formula
C26H32N8O3
Molecular Weight
504.600000
Exact Mass
504.259737
SMILES
CC1=C(C=CC(=C1C)NC(=O)C2=NN(C3=NC=NC(=C23)N)[C@@H]4CCCN(C4)C(=O)C=C)CC(=O)N(C)C
InChI
InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1
InChIKey
JCCIICHPRAAMGK-GOSISDBHSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
15
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
141.05
TPSA
139.34
LogP / Solubility
WLOGP
2.26
MLOGP
2.02
XLogP3
1.7
Consensus LogP
1.99
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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