![CAS 911397-54-1 4-Chloro-5-iodo-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/911397-54-1.gif)
CAS RN: 911397-54-1
4-Chloro-5-iodo-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS911397-54-1
- Purity/Analytical Methods: >99.0%
911397-54-1 / 4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
Basic Information
CAS
911397-54-1
Multi CAS
No
Molecular Formula
C16H15LiN5O
Molecular Weight
443.670000
Exact Mass
443.000990
InChI
InChI=1S/C15H15ClIN5O/c1-7-4-19-10(8(2)12(7)23-3)6-22-5-9(17)11-13(16)20-15(18)21-14(11)22/h4-5H,6H2,1-3H3,(H2,18,20,21)
InChIKey
CEZDADICECYSPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
99.03
TPSA
78.85
LogP / Solubility
WLOGP
3.34
MLOGP
2.97
XLogP3
3.1
Consensus LogP
3.14
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05
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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