![CAS 179343-23-8 6-(2,6-dibroMophenyl)pyrido[2,3-d]pyriMidine-2,7-diaMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/179343-23-8.gif)
CAS RN: 179343-23-8
6-(2,6-dibroMophenyl)pyrido[2,3-d]pyriMidine-2,7-diaMine
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS179343-23-8
- Purity/Analytical Methods: >99.0%
179343-23-8 / 6-(2,6-dibromophenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
Basic Information
CAS
179343-23-8
Multi CAS
No
Molecular Formula
C13H9Br2N5
Molecular Weight
395.050000
Exact Mass
394.920420
SMILES
C1=CC(=C(C(=C1)Br)C2=C(N=C3C(=C2)C=NC(=N3)N)N)Br
InChI
InChI=1S/C13H9Br2N5/c14-8-2-1-3-9(15)10(8)7-4-6-5-18-13(17)20-12(6)19-11(7)16/h1-5H,(H4,16,17,18,19,20)
InChIKey
HGIPWJYTPOHUGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.99
TPSA
90.71
LogP / Solubility
WLOGP
3.38
MLOGP
3
XLogP3
3.1
Consensus LogP
3.16
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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