![CAS 1832578-30-9 Urea, N-[2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-N’-[5-chloro-6-(2H-1,2,3-triazol-2-yl)-3-pyridinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1832578-30-9.gif)
CAS RN: 1832578-30-9
Urea, N-[2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-N’-[5-chloro-6-(2H-1,2,3-triazol-2-yl)-3-pyridinyl]-
Product Availability
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6 package records4 with current stock2 grade groups
- Product code: starshine_CAS1832578-30-9
- Purity/Analytical Methods: >99.0%
1832578-30-9 / 1-[2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
Basic Information
CAS
1832578-30-9
Multi CAS
No
Molecular Formula
C19H19Cl2N9O3
Molecular Weight
492.300000
Exact Mass
491.098791
SMILES
C[C@H]([C@@H](C1=C(C=NC2=CC(=NN21)Cl)NC(=O)NC3=CC(=C(N=C3)N4N=CC=N4)Cl)OC)OC
InChI
InChI=1S/C19H19Cl2N9O3/c1-10(32-2)17(33-3)16-13(9-22-15-7-14(21)28-29(15)16)27-19(31)26-11-6-12(20)18(23-8-11)30-24-4-5-25-30/h4-10,17H,1-3H3,(H2,26,27,31)/t10-,17+/m1/s1
InChIKey
XKQLNDPUQSZBJW-QGHHPUGFSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
20
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
2
Molar refractivity
121.02
TPSA
133.38
LogP / Solubility
WLOGP
3.38
MLOGP
3.01
XLogP3
1.7
Consensus LogP
2.7
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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