![CAS 1696907-15-9 Ethyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1696907-15-9.gif)
CAS RN: 1696907-15-9
Ethyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
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- Product code: starshine_CAS1696907-15-9
- Purity/Analytical Methods: >99.0%
1696907-15-9 / ethyl 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
Basic Information
CAS
1696907-15-9
Multi CAS
No
Molecular Formula
C9H10N4O2
Molecular Weight
206.200000
Exact Mass
206.080376
SMILES
CCOC(=O)C1=CNC2=NC=NC(=C12)N
InChI
InChI=1S/C9H10N4O2/c1-2-15-9(14)5-3-11-8-6(5)7(10)12-4-13-8/h3-4H,2H2,1H3,(H3,10,11,12,13)
InChIKey
YRKROIRANZPIQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
54.26
TPSA
93.89
LogP / Solubility
WLOGP
0.72
MLOGP
0.63
XLogP3
0.5
Consensus LogP
0.62
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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