![CAS 1709823-61-9 Urea, N-[4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-5-(6-methoxy-3-pyridazinyl)-4,6-dioxo-2H-pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-N’-methoxy- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1709823-61-9.gif)
CAS RN: 1709823-61-9
Urea, N-[4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-5-(6-methoxy-3-pyridazinyl)-4,6-dioxo-2H-pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-N’-methoxy-
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS1709823-61-9
- Purity/Analytical Methods: >99.0%
1709823-61-9 / 1-[4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-3-methoxyurea
Basic Information
CAS
1709823-61-9
Multi CAS
No
Molecular Formula
C28H27F2N9O5
Molecular Weight
607.600000
Exact Mass
607.210321
SMILES
CN(C)CC1=C2C(=NN1C3=CC=C(C=C3)NC(=O)NOC)N(C(=O)N(C2=O)C4=NN=C(C=C4)OC)CC5=C(C=CC=C5F)F
InChI
InChI=1S/C28H27F2N9O5/c1-36(2)15-21-24-25(34-39(21)17-10-8-16(9-11-17)31-27(41)35-44-4)37(14-18-19(29)6-5-7-20(18)30)28(42)38(26(24)40)22-12-13-23(43-3)33-32-22/h5-13H,14-15H2,1-4H3,(H2,31,35,41)
InChIKey
IMJPTZZFUZNJLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
27
Fraction Csp3
0.21
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
2
Molar refractivity
155.08
TPSA
150.43
LogP / Solubility
WLOGP
2.21
MLOGP
1.99
XLogP3
1.9
Consensus LogP
2.03
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.86
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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![CAS 1709838-53-8 Stannane, 1,1′-[4,8-bis[5-(2-octyldodecyl)-2-thienyl]benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl]bis[1,1,1-trimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1709838-53-8.gif)
