![CAS 1956436-54-6 (R)-5-benzyl-7-(pyrrolidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1956436-54-6.png)
CAS RN: 1956436-54-6
(R)-5-benzyl-7-(pyrrolidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250501 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINR926568
1956436-54-6 / 5-benzyl-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
Basic Information
CAS
1956436-54-6
Multi CAS
No
Molecular Formula
C17H19N5
Molecular Weight
293.400000
Exact Mass
293.164046
SMILES
C1CNC[C@@H]1N2C=C(C3=C(N=CN=C32)N)CC4=CC=CC=C4
InChI
InChI=1S/C17H19N5/c18-16-15-13(8-12-4-2-1-3-5-12)10-22(14-6-7-19-9-14)17(15)21-11-20-16/h1-5,10-11,14,19H,6-9H2,(H2,18,20,21)/t14-/m1/s1
InChIKey
AIGMZWGOQGGFFI-CQSZACIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.71
TPSA
68.76
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
1.9
Consensus LogP
1.98
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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