![CAS 212844-54-7 (2R)-2-[[6-[(3-CHLORO-4-CARBOXYPHENYL)AMINO]-9-(1-METHYLETHYL)-9H-PURIN-2-YL]AMINO]-3-METHYL-1-BUTANOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/212844-54-7.gif)
CAS RN: 212844-54-7
(2R)-2-[[6-[(3-CHLORO-4-CARBOXYPHENYL)AMINO]-9-(1-METHYLETHYL)-9H-PURIN-2-YL]AMINO]-3-METHYL-1-BUTANOL
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251128 | 2mg / 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS212844-54-7
- Purity/Analytical Methods: >99.0%
212844-54-7 / 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
Basic Information
CAS
212844-54-7
Multi CAS
No
Molecular Formula
C20H25ClN6O3
Molecular Weight
432.900000
Exact Mass
432.167666
SMILES
CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl
InChI
InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
InChIKey
ZKDXRFMOHZVXSG-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
116.74
TPSA
125.19
LogP / Solubility
WLOGP
3.93
MLOGP
3.49
XLogP3
3.8
Consensus LogP
3.74
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
(2S)-4,4-diMethyl-2-PyrrolidineMethanol
- CAS RN: 212890-85-2
- Product Code: starshine_CAS212890-85-2
- Purity/Analytical method: >99.0%
-
1-Pyrrolidinecarboxylic acid, 2-(hydroxyMethyl)-4,4-diMethyl-, 1,1-diMethylethyl ester, (2S)-
- CAS RN: 212890-86-3
- Product Code: starshine_CAS212890-86-3
- Purity/Analytical method: >99.0%
-
Carbamic acid, [(2-oxo-5-oxazolidinyl)methyl]-, 1,1-dimethylethyl ester (9CI)
- CAS RN: 212913-13-8
- Product Code: starshine_CAS212913-13-8
- Purity/Analytical method: >99.0%
-
2-Pyridinecarboxaldehyde,4-(hydroxymethyl)-(9CI)
- CAS RN: 212914-74-4
- Product Code: SSC-101695
-
-
![CAS 212913-13-8 Carbamic acid, [(2-oxo-5-oxazolidinyl)methyl]-, 1,1-dimethylethyl ester (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/212913-13-8.gif)
