CAS RN: 1987905-93-0
Ibrutinib Impurity 6
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.20260308 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1987905-93-0
- Purity/Analytical Methods: >99.0%
1987905-93-0 / 1,3-bis[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Basic Information
CAS
1987905-93-0
Multi CAS
No
Molecular Formula
C47H46N12O3
Molecular Weight
826.900000
Exact Mass
826.381583
SMILES
C1C[C@H](CN(C1)CCC(=O)N2CCC[C@H](C2)N3C4=NC=NC(=C4C(=N3)C5=CC=C(C=C5)OC6=CC=CC=C6)N)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
InChI
InChI=1S/C47H46N12O3/c48-44-40-42(31-15-19-37(20-16-31)61-35-11-3-1-4-12-35)54-58(46(40)52-29-50-44)33-9-7-24-56(27-33)26-23-39(60)57-25-8-10-34(28-57)59-47-41(45(49)51-30-53-47)43(55-59)32-17-21-38(22-18-32)62-36-13-5-2-6-14-36/h1-6,11-22,29-30,33-34H,7-10,23-28H2,(H2,48,50,52)(H2,49,51,53)/t33-,34-/m1/s1
InChIKey
YVLRPRSHPNBRSQ-KKLWWLSJSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
42
Fraction Csp3
0.26
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
2
Molar refractivity
237.55
TPSA
181.25
LogP / Solubility
WLOGP
7.94
MLOGP
7.06
XLogP3
6.2
Consensus LogP
7.07
Log S (ESOL)
-9.74
Class (ESOL)
Insoluble
Log S (Ali)
-12.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.95
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5
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