CAS RN: 1710768-30-1
Ibrutinib-MPEA
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260523 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1710768-30-1
- Purity/Analytical Methods: >99.0%
1710768-30-1 / (E)-4-[4-(2-aminoethyl)piperazin-1-yl]-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one
Basic Information
CAS
1710768-30-1
Multi CAS
No
Molecular Formula
C32H39N9O2
Molecular Weight
581.700000
Exact Mass
581.322672
SMILES
C1C[C@H](CN(C1)C(=O)/C=C/CN2CCN(CC2)CCN)N3C4=NC=NC(=C4C(=N3)C5=CC=C(C=C5)OC6=CC=CC=C6)N
InChI
InChI=1S/C32H39N9O2/c33-14-17-39-20-18-38(19-21-39)15-5-9-28(42)40-16-4-6-25(22-40)41-32-29(31(34)35-23-36-32)30(37-41)24-10-12-27(13-11-24)43-26-7-2-1-3-8-26/h1-3,5,7-13,23,25H,4,6,14-22,33H2,(H2,34,35,36)/b9-5+/t25-/m1/s1
InChIKey
RQQVGXHWCJBNPV-DSCGJTOLSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
21
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
2
Molar refractivity
167.61
TPSA
131.66
LogP / Solubility
WLOGP
3.16
MLOGP
2.83
XLogP3
2.1
Consensus LogP
2.7
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.15
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-4.02
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
6
Customers Also Viewed
-
2-tert-Butyl 4-methyl isoindoline-2,4-dicarboxylate
- CAS RN: 1710854-30-0
- Product Code: SSC-075373
-
4-bromo-2-fluoro-N-phenylbenzenesulfonamide
- CAS RN: 1711413-16-9
- Product Code: SSC-075394
-
Tetrakis(4-hydroxybiphenyl)ethylene
- CAS RN: 1712454-96-0
- Product Code: starshine_CAS1712454-96-0
- Purity/Analytical method: >99.0%
-
N2,N2-Dimethylpyridine-2,5-diamine trihydrochloride
- CAS RN: 1713160-90-7
- Product Code: SSC-075456
-
tert-Butyl 2-isopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
- CAS RN: 1713162-87-8
- Product Code: starshine_CAS1713162-87-8
- Purity/Analytical method: >99.0%
-
2-Cyclobutyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one hydrochloride
- CAS RN: 1713162-99-2
- Product Code: starshine_CAS1713162-99-2
- Purity/Analytical method: >99.0%
![CAS 1713162-87-8 tert-Butyl 2-isopropyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12698569.gif)
![CAS 1713162-99-2 2-Cyclobutyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02698577.gif)