![CAS 1329838-71-2 1-[4-AMino-7-(3-hydroxypropyl)-5-(4-Methylphenyl)-7H-pyrrolo[2,3-d]pyriMidin-6-yl]-2-chloro-ethanone-d6 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02543033.gif)
CAS RN: 1329838-71-2
1-[4-AMino-7-(3-hydroxypropyl)-5-(4-Methylphenyl)-7H-pyrrolo[2,3-d]pyriMidin-6-yl]-2-chloro-ethanone-d6
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.20251029 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1329838-71-2
- Purity/Analytical Methods: >99.0%
1329838-71-2 / 1-[4-amino-7-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloroethanone
Basic Information
CAS
1329838-71-2
Multi CAS
No
Molecular Formula
C18H19ClN4O2
Molecular Weight
364.900000
Exact Mass
364.157314
SMILES
[2H]C([2H])(C([2H])([2H])N1C(=C(C2=C(N=CN=C21)N)C3=CC=C(C=C3)C)C(=O)CCl)C([2H])([2H])O
InChI
InChI=1S/C18H19ClN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22)/i2D2,7D2,8D2
InChIKey
PELFTNQHGSITLB-RKXSNLOHSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
98.87
TPSA
94.03
LogP / Solubility
WLOGP
2.79
MLOGP
2.48
XLogP3
2.5
Consensus LogP
2.59
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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